2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C27H32F2N8O — CID 58431416

IUPAC2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1CC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N8O/c1-18-12-21(5-11-36(18)25(38)19-2-6-27(28,29)7-3-19)35-15-26(16-35,8-9-30)37-14-20(13-34-37)23-22-4-10-31-24(22)33-17-32-23/h4,10,13-14,17-19,21H,2-3,5-8,11-12,15-16H2,1H3,(H,31,32,33)
InChIKeyCEDGQLZBXNDTRM-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.95
Rot. Bonds5

About 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431416) has the molecular formula C27H32F2N8O and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-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-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58431416
Molecular FormulaC27H32F2N8O
Molecular Weight522.60 g/mol
Exact Mass522.27
IUPAC Name2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1CC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N8O/c1-18-12-21(5-11-36(18)25(38)19-2-6-27(28,29)7-3-19)35-15-26(16-35,8-9-30)37-14-20(13-34-37)23-22-4-10-31-24(22)33-17-32-23/h4,10,13-14,17-19,21H,2-3,5-8,11-12,15-16H2,1H3,(H,31,32,33)
InChIKeyCEDGQLZBXNDTRM-UHFFFAOYSA-N
XLogP3.95
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-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-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58431416) is 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-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-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-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-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC1CC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CEDGQLZBXNDTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O/c1-18-12-21(5-11-36(18)25(38)19-2-6-27(28,29)7-3-19)35-15-26(16-35,8-9-30)37-14-20(13-34-37)23-22-4-10-31-24(22)33-17-32-23/h4,10,13-14,17-19,21H,2-3,5-8,11-12,15-16H2,1H3,(H,31,32,33).
What are the key properties of 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 522.60 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).