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

C29H31F3N10O — CID 53380540

IUPAC2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N10O/c1-39(2)14-19-11-23(38-24(12-19)29(30,31)32)27(43)40-9-4-21(5-10-40)41-16-28(17-41,6-7-33)42-15-20(13-37-42)25-22-3-8-34-26(22)36-18-35-25/h3,8,11-13,15,18,21H,4-6,9-10,14,16-17H2,1-2H3,(H,34,35,36)
InChIKeySIVUWBTZSQWEMO-UHFFFAOYSA-N
MW592.63 g/mol
LogP3.53
Rot. Bonds7

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

2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 53380540) has the molecular formula C29H31F3N10O and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID53380540
Molecular FormulaC29H31F3N10O
Molecular Weight592.63 g/mol
Exact Mass592.26
IUPAC Name2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N10O/c1-39(2)14-19-11-23(38-24(12-19)29(30,31)32)27(43)40-9-4-21(5-10-40)41-16-28(17-41,6-7-33)42-15-20(13-37-42)25-22-3-8-34-26(22)36-18-35-25/h3,8,11-13,15,18,21H,4-6,9-10,14,16-17H2,1-2H3,(H,34,35,36)
InChIKeySIVUWBTZSQWEMO-UHFFFAOYSA-N
XLogP3.53
TPSA122.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 53380540) is 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-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-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is SIVUWBTZSQWEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N10O/c1-39(2)14-19-11-23(38-24(12-19)29(30,31)32)27(43)40-9-4-21(5-10-40)41-16-28(17-41,6-7-33)42-15-20(13-37-42)25-22-3-8-34-26(22)36-18-35-25/h3,8,11-13,15,18,21H,4-6,9-10,14,16-17H2,1-2H3,(H,34,35,36).
What are the key properties of 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-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 592.63 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-[(dimethylamino)methyl]-6-(trifluoromethyl)pyridine-2-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 53380540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).