2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C30H32ClFN10O — CID 67391431

IUPAC2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carbonyl]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(C(=O)C3CCN(c4ncc(Cl)cc4F)CC3)CC2)C1
InChIInChI=1S/C30H32ClFN10O/c31-22-13-25(32)28(35-15-22)39-9-2-20(3-10-39)29(43)40-11-4-23(5-12-40)41-17-30(18-41,6-7-33)42-16-21(14-38-42)26-24-1-8-34-27(24)37-19-36-26/h1,8,13-16,19-20,23H,2-6,9-12,17-18H2,(H,34,36,37)
InChIKeyJNKOIMIJCLLCCZ-UHFFFAOYSA-N
MW603.11 g/mol
LogP3.84
Rot. Bonds6

About 2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391431) has the molecular formula C30H32ClFN10O and a molecular weight of 603.11 g/mol. Its IUPAC name is 2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391431
Molecular FormulaC30H32ClFN10O
Molecular Weight603.11 g/mol
Exact Mass602.24
IUPAC Name2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carbonyl]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(C(=O)C3CCN(c4ncc(Cl)cc4F)CC3)CC2)C1
InChIInChI=1S/C30H32ClFN10O/c31-22-13-25(32)28(35-15-22)39-9-2-20(3-10-39)29(43)40-11-4-23(5-12-40)41-17-30(18-41,6-7-33)42-16-21(14-38-42)26-24-1-8-34-27(24)37-19-36-26/h1,8,13-16,19-20,23H,2-6,9-12,17-18H2,(H,34,36,37)
InChIKeyJNKOIMIJCLLCCZ-UHFFFAOYSA-N
XLogP3.84
TPSA122.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.11
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391431) is 2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carbonyl]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(C(=O)C3CCN(c4ncc(Cl)cc4F)CC3)CC2)C1.
What is the InChIKey of 2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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 JNKOIMIJCLLCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN10O/c31-22-13-25(32)28(35-15-22)39-9-2-20(3-10-39)29(43)40-11-4-23(5-12-40)41-17-30(18-41,6-7-33)42-16-21(14-38-42)26-24-1-8-34-27(24)37-19-36-26/h1,8,13-16,19-20,23H,2-6,9-12,17-18H2,(H,34,36,37).
What are the key properties of 2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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 603.11 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-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 67391431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).