2-[1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H26F2N8 — CID 67391381

IUPAC2-[1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1
InChIInChI=1S/C26H26F2N8/c27-20-9-18(10-21(28)11-20)13-34-7-2-22(3-8-34)35-15-26(16-35,4-5-29)36-14-19(12-33-36)24-23-1-6-30-25(23)32-17-31-24/h1,6,9-12,14,17,22H,2-4,7-8,13,15-16H2,(H,30,31,32)
InChIKeySWQZXCPMESABJL-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.69
Rot. Bonds6

About 2-[1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391381) has the molecular formula C26H26F2N8 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[1-[1-[(3,5-difluorophenyl)methyl]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-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391381
Molecular FormulaC26H26F2N8
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name2-[1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1
InChIInChI=1S/C26H26F2N8/c27-20-9-18(10-21(28)11-20)13-34-7-2-22(3-8-34)35-15-26(16-35,4-5-29)36-14-19(12-33-36)24-23-1-6-30-25(23)32-17-31-24/h1,6,9-12,14,17,22H,2-4,7-8,13,15-16H2,(H,30,31,32)
InChIKeySWQZXCPMESABJL-UHFFFAOYSA-N
XLogP3.69
TPSA89.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(3,5-difluorophenyl)methyl]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-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391381) is 2-[1-[1-[(3,5-difluorophenyl)methyl]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-[(3,5-difluorophenyl)methyl]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-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(Cc3cc(F)cc(F)c3)CC2)C1.
What is the InChIKey of 2-[1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is SWQZXCPMESABJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8/c27-20-9-18(10-21(28)11-20)13-34-7-2-22(3-8-34)35-15-26(16-35,4-5-29)36-14-19(12-33-36)24-23-1-6-30-25(23)32-17-31-24/h1,6,9-12,14,17,22H,2-4,7-8,13,15-16H2,(H,30,31,32).
What are the key properties of 2-[1-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[(3,5-difluorophenyl)methyl]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 488.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(3,5-difluorophenyl)methyl]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 67391381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).