2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C29H30F3N11O — CID 90404132

IUPAC2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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)c3nc(C(F)(F)F)ncc3CN3CCC3)CC2)C1
InChIInChI=1S/C29H30F3N11O/c30-29(31,32)27-35-12-19(14-40-8-1-9-40)24(39-27)26(44)41-10-3-21(4-11-41)42-16-28(17-42,5-6-33)43-15-20(13-38-43)23-22-2-7-34-25(22)37-18-36-23/h2,7,12-13,15,18,21H,1,3-5,8-11,14,16-17H2,(H,34,36,37)
InChIKeySTYIGOVJDSSULR-UHFFFAOYSA-N
MW605.63 g/mol
LogP3.07
Rot. Bonds7

About 2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 90404132) has the molecular formula C29H30F3N11O and a molecular weight of 605.63 g/mol. Its IUPAC name is 2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID90404132
Molecular FormulaC29H30F3N11O
Molecular Weight605.63 g/mol
Exact Mass605.26
IUPAC Name2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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)c3nc(C(F)(F)F)ncc3CN3CCC3)CC2)C1
InChIInChI=1S/C29H30F3N11O/c30-29(31,32)27-35-12-19(14-40-8-1-9-40)24(39-27)26(44)41-10-3-21(4-11-41)42-16-28(17-42,5-6-33)43-15-20(13-38-43)23-22-2-7-34-25(22)37-18-36-23/h2,7,12-13,15,18,21H,1,3-5,8-11,14,16-17H2,(H,34,36,37)
InChIKeySTYIGOVJDSSULR-UHFFFAOYSA-N
XLogP3.07
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 90404132) is 2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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)c3nc(C(F)(F)F)ncc3CN3CCC3)CC2)C1.
What is the InChIKey of 2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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 STYIGOVJDSSULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N11O/c30-29(31,32)27-35-12-19(14-40-8-1-9-40)24(39-27)26(44)41-10-3-21(4-11-41)42-16-28(17-42,5-6-33)43-15-20(13-38-43)23-22-2-7-34-25(22)37-18-36-23/h2,7,12-13,15,18,21H,1,3-5,8-11,14,16-17H2,(H,34,36,37).
What are the key properties of 2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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 605.63 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[5-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidine-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 90404132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).