2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C31H34F5N11O — CID 123239129

IUPAC2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1=C(CN2CCC(F)(F)C2)NC(C(F)(F)F)=NC1C(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C31H34F5N11O/c1-19-23(14-44-11-6-30(32,33)17-44)42-28(31(34,35)36)43-24(19)27(48)45-9-3-21(4-10-45)46-15-29(16-46,5-7-37)47-13-20(12-41-47)25-22-2-8-38-26(22)40-18-39-25/h2,8,12-13,18,21,24H,3-6,9-11,14-17H2,1H3,(H,42,43)(H,38,39,40)
InChIKeyWONASTDAYAFRIJ-UHFFFAOYSA-N
MW671.68 g/mol
LogP3.28
Rot. Bonds7

About 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 123239129) has the molecular formula C31H34F5N11O and a molecular weight of 671.68 g/mol. Its IUPAC name is 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID123239129
Molecular FormulaC31H34F5N11O
Molecular Weight671.68 g/mol
Exact Mass671.29
IUPAC Name2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1=C(CN2CCC(F)(F)C2)NC(C(F)(F)F)=NC1C(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C31H34F5N11O/c1-19-23(14-44-11-6-30(32,33)17-44)42-28(31(34,35)36)43-24(19)27(48)45-9-3-21(4-10-45)46-15-29(16-46,5-7-37)47-13-20(12-41-47)25-22-2-8-38-26(22)40-18-39-25/h2,8,12-13,18,21,24H,3-6,9-11,14-17H2,1H3,(H,42,43)(H,38,39,40)
InChIKeyWONASTDAYAFRIJ-UHFFFAOYSA-N
XLogP3.28
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.68
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

Itacitinib
CID 53380437
5-methyl-2-[(1S)-1-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775931
5-methyl-3-phenyl-2-[(1S)-1-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776931
Itacitinib adipate
CID 67390313
4-{3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 58431300
3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-1-[1-[[2-(trifluoromethyl)-4-pyrimidinyl]carbonyl]-4-piperidinyl]-3-azetidineacetonitrile
CID 67391950
3-[4-[4-(2-Pyrazol-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 53341057
CID 153594862
CID 153594862
10,14-Dimethyl-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaen-9-one
CID 163651620
10,14-Dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile
CID 166633407
US10189836, Example 13
CID 129247169
5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137218848

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 123239129) is 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC1=C(CN2CCC(F)(F)C2)NC(C(F)(F)F)=NC1C(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is WONASTDAYAFRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N11O/c1-19-23(14-44-11-6-30(32,33)17-44)42-28(31(34,35)36)43-24(19)27(48)45-9-3-21(4-10-45)46-15-29(16-46,5-7-37)47-13-20(12-41-47)25-22-2-8-38-26(22)40-18-39-25/h2,8,12-13,18,21,24H,3-6,9-11,14-17H2,1H3,(H,42,43)(H,38,39,40).
What are the key properties of 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 671.68 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 123239129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).