2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one

C72H90F11N15O5 — CID 159083044

IUPAC2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one
SMILESCC(=O)C(CC1CCNC1=O)Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F.CC(C)(C)CC(Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F)C1CNCCO1.COc1cc(C(C)(F)F)ccc1C1CCCN1c1ncnc(NC(CC(C)(C)C)C(N)=O)c1F
InChIInChI=1S/C25H33F4N5O.C24H32F3N5O2.C23H25F4N5O2/c1-24(2,3)13-18(20-14-30-10-12-35-20)33-22-21(26)23(32-15-31-22)34-11-4-5-19(34)16-6-8-17(9-7-16)25(27,28)29;1-23(2,3)12-16(20(28)33)31-21-19(25)22(30-13-29-21)32-10-6-7-17(32)15-9-8-14(24(4,26)27)11-18(15)34-5;1-13(33)17(11-15-8-9-28-22(15)34)31-20-19(24)21(30-12-29-20)32-10-2-3-18(32)14-4-6-16(7-5-14)23(25,26)27/h6-9,15,18-20,30H,4-5,10-14H2,1-3H3,(H,31,32,33);8-9,11,13,16-17H,6-7,10,12H2,1-5H3,(H2,28,33)(H,29,30,31);4-7,12,15,17-18H,2-3,8-11H2,1H3,(H,28,34)(H,29,30,31)
InChIKeyKBCDNJHDGFFZLM-UHFFFAOYSA-N
MW1454.59 g/mol
LogP13.83
Rot. Bonds21

About 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one

2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one (PubChem CID 159083044) has the molecular formula C72H90F11N15O5 and a molecular weight of 1454.59 g/mol. Its IUPAC name is 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one
PubChem CID159083044
Molecular FormulaC72H90F11N15O5
Molecular Weight1454.59 g/mol
Exact Mass1453.71
IUPAC Name2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one
SMILESCC(=O)C(CC1CCNC1=O)Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F.CC(C)(C)CC(Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F)C1CNCCO1.COc1cc(C(C)(F)F)ccc1C1CCCN1c1ncnc(NC(CC(C)(C)C)C(N)=O)c1F
InChIInChI=1S/C25H33F4N5O.C24H32F3N5O2.C23H25F4N5O2/c1-24(2,3)13-18(20-14-30-10-12-35-20)33-22-21(26)23(32-15-31-22)34-11-4-5-19(34)16-6-8-17(9-7-16)25(27,28)29;1-23(2,3)12-16(20(28)33)31-21-19(25)22(30-13-29-21)32-10-6-7-17(32)15-9-8-14(24(4,26)27)11-18(15)34-5;1-13(33)17(11-15-8-9-28-22(15)34)31-20-19(24)21(30-12-29-20)32-10-2-3-18(32)14-4-6-16(7-5-14)23(25,26)27/h6-9,15,18-20,30H,4-5,10-14H2,1-3H3,(H,31,32,33);8-9,11,13,16-17H,6-7,10,12H2,1-5H3,(H2,28,33)(H,29,30,31);4-7,12,15,17-18H,2-3,8-11H2,1H3,(H,28,34)(H,29,30,31)
InChIKeyKBCDNJHDGFFZLM-UHFFFAOYSA-N
XLogP13.83
TPSA242.90 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001454.59
LogP ≤ 513.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
CID 157340183
2-[[6-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one;3-[[5-fluoro-6-[3-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
CID 157768232
2-[[6-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one
CID 158817376
2-[[6-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-2,5-dimethylpyrimidin-4-yl]amino]-4,4-dimethylpentanamide;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
CID 159867830
2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one
CID 159935334

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one (CID 159083044) is 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one is CC(=O)C(CC1CCNC1=O)Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F.CC(C)(C)CC(Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F)C1CNCCO1.COc1cc(C(C)(F)F)ccc1C1CCCN1c1ncnc(NC(CC(C)(C)C)C(N)=O)c1F.
What is the InChIKey of 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one?
The InChIKey is KBCDNJHDGFFZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4N5O.C24H32F3N5O2.C23H25F4N5O2/c1-24(2,3)13-18(20-14-30-10-12-35-20)33-22-21(26)23(32-15-31-22)34-11-4-5-19(34)16-6-8-17(9-7-16)25(27,28)29;1-23(2,3)12-16(20(28)33)31-21-19(25)22(30-13-29-21)32-10-6-7-17(32)15-9-8-14(24(4,26)27)11-18(15)34-5;1-13(33)17(11-15-8-9-28-22(15)34)31-20-19(24)21(30-12-29-20)32-10-2-3-18(32)14-4-6-16(7-5-14)23(25,26)27/h6-9,15,18-20,30H,4-5,10-14H2,1-3H3,(H,31,32,33);8-9,11,13,16-17H,6-7,10,12H2,1-5H3,(H2,28,33)(H,29,30,31);4-7,12,15,17-18H,2-3,8-11H2,1H3,(H,28,34)(H,29,30,31).
What are the key properties of 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one?
2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one has a molecular weight of 1454.59 g/mol, XLogP of 13.83, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 159083044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).