2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C45H49F8N13O — CID 123924452

IUPAC2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CC(C4CCC(c5nc(Nc6cc(C(F)(F)F)ccn6)cc(C6CCCN(C7COC7)C6)n5)C4)N(Cc4ccn[nH]4)C3)n2)C1
InChIInChI=1S/C45H49F8N13O/c46-43(47)8-13-65(25-43)42-58-35(19-40(62-42)60-38-17-31(6-10-55-38)45(51,52)53)29-15-36(66(21-29)22-32-7-11-56-63-32)26-3-4-27(14-26)41-57-34(28-2-1-12-64(20-28)33-23-67-24-33)18-39(61-41)59-37-16-30(5-9-54-37)44(48,49)50/h5-7,9-11,16-19,26-29,33,36H,1-4,8,12-15,20-25H2,(H,56,63)(H,54,57,59,61)(H,55,58,60,62)
InChIKeyICLKLKREVFBOLW-UHFFFAOYSA-N
MW939.96 g/mol
LogP8.67
Rot. Bonds12

About 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 123924452) has the molecular formula C45H49F8N13O and a molecular weight of 939.96 g/mol. Its IUPAC name is 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID123924452
Molecular FormulaC45H49F8N13O
Molecular Weight939.96 g/mol
Exact Mass939.41
IUPAC Name2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CC(C4CCC(c5nc(Nc6cc(C(F)(F)F)ccn6)cc(C6CCCN(C7COC7)C6)n5)C4)N(Cc4ccn[nH]4)C3)n2)C1
InChIInChI=1S/C45H49F8N13O/c46-43(47)8-13-65(25-43)42-58-35(19-40(62-42)60-38-17-31(6-10-55-38)45(51,52)53)29-15-36(66(21-29)22-32-7-11-56-63-32)26-3-4-27(14-26)41-57-34(28-2-1-12-64(20-28)33-23-67-24-33)18-39(61-41)59-37-16-30(5-9-54-37)44(48,49)50/h5-7,9-11,16-19,26-29,33,36H,1-4,8,12-15,20-25H2,(H,56,63)(H,54,57,59,61)(H,55,58,60,62)
InChIKeyICLKLKREVFBOLW-UHFFFAOYSA-N
XLogP8.67
TPSA149.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.96
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[2-methyl-3-(5-methyl-1H-pyrazol-4-yl)-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139357049
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 163549792
(3R)-3-methyl-4-[7-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 163641079
(3R)-4-[7-[1-[5-(difluoromethyl)-3-pyridinyl]-3,5-dimethylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methylmorpholine
CID 163937839
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 164032805
2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 154684866
4-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]pyridin-2-yl]morpholine
CID 57999600
2-(morpholin-4-ylmethyl)-7-[4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-1,8-naphthyridin-4-amine
CID 59762772
4-[5-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-2-pyridinyl]morpholine
CID 68972555
4-[3-fluoro-5-[2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 90078667
3-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 118295463
3-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-7-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 118295465

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 123924452) is 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CC(C4CCC(c5nc(Nc6cc(C(F)(F)F)ccn6)cc(C6CCCN(C7COC7)C6)n5)C4)N(Cc4ccn[nH]4)C3)n2)C1.
What is the InChIKey of 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is ICLKLKREVFBOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F8N13O/c46-43(47)8-13-65(25-43)42-58-35(19-40(62-42)60-38-17-31(6-10-55-38)45(51,52)53)29-15-36(66(21-29)22-32-7-11-56-63-32)26-3-4-27(14-26)41-57-34(28-2-1-12-64(20-28)33-23-67-24-33)18-39(61-41)59-37-16-30(5-9-54-37)44(48,49)50/h5-7,9-11,16-19,26-29,33,36H,1-4,8,12-15,20-25H2,(H,56,63)(H,54,57,59,61)(H,55,58,60,62).
What are the key properties of 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 939.96 g/mol, XLogP of 8.67, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 123924452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).