2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C42H50F7N11O — CID 144740211

IUPAC2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCCCC(C)c1cc(Nc2cc(C3CC3)c(CC(=O)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCC(F)(F)C5)n4)CC3)cn2)nc(N(C)CC(C)(F)F)n1
InChIInChI=1S/C42H50F7N11O/c1-5-6-25(2)31-20-35(56-38(52-31)58(4)23-40(3,43)44)55-34-19-30(26-7-8-26)28(22-51-34)17-37(61)59-14-10-27(11-15-59)32-21-36(54-33-18-29(9-13-50-33)42(47,48)49)57-39(53-32)60-16-12-41(45,46)24-60/h9,13,18-22,25-27H,5-8,10-12,14-17,23-24H2,1-4H3,(H,50,53,54,57)(H,51,52,55,56)
InChIKeyFQXKVTZCOCFGMY-UHFFFAOYSA-N
MW857.92 g/mol
LogP9.23
Rot. Bonds15

About 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 144740211) has the molecular formula C42H50F7N11O and a molecular weight of 857.92 g/mol. Its IUPAC name is 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID144740211
Molecular FormulaC42H50F7N11O
Molecular Weight857.92 g/mol
Exact Mass857.41
IUPAC Name2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCCCC(C)c1cc(Nc2cc(C3CC3)c(CC(=O)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCC(F)(F)C5)n4)CC3)cn2)nc(N(C)CC(C)(F)F)n1
InChIInChI=1S/C42H50F7N11O/c1-5-6-25(2)31-20-35(56-38(52-31)58(4)23-40(3,43)44)55-34-19-30(26-7-8-26)28(22-51-34)17-37(61)59-14-10-27(11-15-59)32-21-36(54-33-18-29(9-13-50-33)42(47,48)49)57-39(53-32)60-16-12-41(45,46)24-60/h9,13,18-22,25-27H,5-8,10-12,14-17,23-24H2,1-4H3,(H,50,53,54,57)(H,51,52,55,56)
InChIKeyFQXKVTZCOCFGMY-UHFFFAOYSA-N
XLogP9.23
TPSA128.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.92
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

[3-[2-Methyl-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342000
[3-[2-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 117685339
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 119099002
1-[4-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 119099014
[3-[6-[(4-Cyclopropyl-2-pyridinyl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 118725467
(6-methyl-3-pyrimidin-2-ylpyridin-2-yl)-[(6S)-6-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 71603193
2-(2-(2-(2-((4-(1-Methylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)pyridin-3-yl)acetamide
CID 60164809
2-(2-(2-(2-((4-(1-Ethylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)pyridin-3-yl)acetamide
CID 71209018
2-(2-(2-(2-((4-(1-Ethylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)pyridin-3-yl)acetamide
CID 71209159
N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671060
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671215

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 144740211) is 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is CCCC(C)c1cc(Nc2cc(C3CC3)c(CC(=O)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCC(F)(F)C5)n4)CC3)cn2)nc(N(C)CC(C)(F)F)n1.
What is the InChIKey of 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is FQXKVTZCOCFGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F7N11O/c1-5-6-25(2)31-20-35(56-38(52-31)58(4)23-40(3,43)44)55-34-19-30(26-7-8-26)28(22-51-34)17-37(61)59-14-10-27(11-15-59)32-21-36(54-33-18-29(9-13-50-33)42(47,48)49)57-39(53-32)60-16-12-41(45,46)24-60/h9,13,18-22,25-27H,5-8,10-12,14-17,23-24H2,1-4H3,(H,50,53,54,57)(H,51,52,55,56).
What are the key properties of 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 857.92 g/mol, XLogP of 9.23, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 144740211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).