2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H22F5N9O — CID 53380760

IUPAC2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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([C@@H]2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)C[C@@H]2F)C1
InChIInChI=1S/C26H22F5N9O/c27-18-11-38(24(41)16-1-6-33-22(20(16)28)26(29,30)31)8-3-19(18)39-12-25(13-39,4-5-32)40-10-15(9-37-40)21-17-2-7-34-23(17)36-14-35-21/h1-2,6-7,9-10,14,18-19H,3-4,8,11-13H2,(H,34,35,36)/t18-,19+/m0/s1
InChIKeyQBXGDPRBFIAZKG-RBUKOAKNSA-N
MW571.51 g/mol
LogP3.55
Rot. Bonds5

About 2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 53380760) has the molecular formula C26H22F5N9O and a molecular weight of 571.51 g/mol. Its IUPAC name is 2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID53380760
Molecular FormulaC26H22F5N9O
Molecular Weight571.51 g/mol
Exact Mass571.19
IUPAC Name2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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([C@@H]2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)C[C@@H]2F)C1
InChIInChI=1S/C26H22F5N9O/c27-18-11-38(24(41)16-1-6-33-22(20(16)28)26(29,30)31)8-3-19(18)39-12-25(13-39,4-5-32)40-10-15(9-37-40)21-17-2-7-34-23(17)36-14-35-21/h1-2,6-7,9-10,14,18-19H,3-4,8,11-13H2,(H,34,35,36)/t18-,19+/m0/s1
InChIKeyQBXGDPRBFIAZKG-RBUKOAKNSA-N
XLogP3.55
TPSA119.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 53380760) is 2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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([C@@H]2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)C[C@@H]2F)C1.
What is the InChIKey of 2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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 QBXGDPRBFIAZKG-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H22F5N9O/c27-18-11-38(24(41)16-1-6-33-22(20(16)28)26(29,30)31)8-3-19(18)39-12-25(13-39,4-5-32)40-10-15(9-37-40)21-17-2-7-34-23(17)36-14-35-21/h1-2,6-7,9-10,14,18-19H,3-4,8,11-13H2,(H,34,35,36)/t18-,19+/m0/s1.
What are the key properties of 2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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 571.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,4R)-3-fluoro-1-[3-fluoro-2-(trifluoromethyl)pyridine-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 53380760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).