4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile

C38H39F5N14 — CID 123409979

IUPAC4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESCc1ccnc(Nc2cc(C3CCNC3)nc(-c3cnn(Cc4cnc(Nc5cc(C6(C#N)CCNCC6)nc(N6CCC(F)(F)C6)n5)cc4C(F)(F)F)c3)n2)c1
InChIInChI=1S/C38H39F5N14/c1-23-2-8-47-30(12-23)52-32-14-28(24-3-7-46-16-24)50-34(54-32)26-18-49-57(20-26)19-25-17-48-31(13-27(25)38(41,42)43)53-33-15-29(36(21-44)4-9-45-10-5-36)51-35(55-33)56-11-6-37(39,40)22-56/h2,8,12-15,17-18,20,24,45-46H,3-7,9-11,16,19,22H2,1H3,(H,47,50,52,54)(H,48,51,53,55)
InChIKeyPMKPDBAOAXCYIX-UHFFFAOYSA-N
MW786.82 g/mol
LogP5.85
Rot. Bonds10

About 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile

4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile (PubChem CID 123409979) has the molecular formula C38H39F5N14 and a molecular weight of 786.82 g/mol. Its IUPAC name is 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile
PubChem CID123409979
Molecular FormulaC38H39F5N14
Molecular Weight786.82 g/mol
Exact Mass786.34
IUPAC Name4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESCc1ccnc(Nc2cc(C3CCNC3)nc(-c3cnn(Cc4cnc(Nc5cc(C6(C#N)CCNCC6)nc(N6CCC(F)(F)C6)n5)cc4C(F)(F)F)c3)n2)c1
InChIInChI=1S/C38H39F5N14/c1-23-2-8-47-30(12-23)52-32-14-28(24-3-7-46-16-24)50-34(54-32)26-18-49-57(20-26)19-25-17-48-31(13-27(25)38(41,42)43)53-33-15-29(36(21-44)4-9-45-10-5-36)51-35(55-33)56-11-6-37(39,40)22-56/h2,8,12-15,17-18,20,24,45-46H,3-7,9-11,16,19,22H2,1H3,(H,47,50,52,54)(H,48,51,53,55)
InChIKeyPMKPDBAOAXCYIX-UHFFFAOYSA-N
XLogP5.85
TPSA170.31 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.82
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile with MolForge

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Related Compounds

{2-(3,3-Difluoro-pyrrolidin-1-yl)-6-[1-(1H-pyrazol-4-ylmethyl)-pyrrolidin-3-yl]-pyrimidin-4-yl}-(4-trifluoromethyl-pyridin-2-yl)-amine
CID 118873864
US10023570, Example 205
CID 124199932
US10023570, Example 209
CID 124199933
US10023570, Example 545
CID 126740176
US10023570, Example 540
CID 126740266
US10023570, Example 539
CID 126740323
US10023570, Example 546
CID 126740490
N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 135393494
CID 146026186
CID 146026186
6-[(1-{7-(2,4-Difluorophenyl)-2-[1-(propan-2-yl)piperidin-4-yl][1,2,4]triazolo[1,5-c]pyrimidin-5-yl}piperidin-3-yl)amino]pyridine-3-carbonitrile
CID 44480620
3-[1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 49819302
2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile
CID 49819575

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile (CID 123409979) is 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile is Cc1ccnc(Nc2cc(C3CCNC3)nc(-c3cnn(Cc4cnc(Nc5cc(C6(C#N)CCNCC6)nc(N6CCC(F)(F)C6)n5)cc4C(F)(F)F)c3)n2)c1.
What is the InChIKey of 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile?
The InChIKey is PMKPDBAOAXCYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F5N14/c1-23-2-8-47-30(12-23)52-32-14-28(24-3-7-46-16-24)50-34(54-32)26-18-49-57(20-26)19-25-17-48-31(13-27(25)38(41,42)43)53-33-15-29(36(21-44)4-9-45-10-5-36)51-35(55-33)56-11-6-37(39,40)22-56/h2,8,12-15,17-18,20,24,45-46H,3-7,9-11,16,19,22H2,1H3,(H,47,50,52,54)(H,48,51,53,55).
What are the key properties of 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile?
4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile has a molecular weight of 786.82 g/mol, XLogP of 5.85, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[[4-[4-[(4-methyl-2-pyridinyl)amino]-6-pyrrolidin-3-ylpyrimidin-2-yl]pyrazol-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 123409979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).