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

C33H29N9O2 — CID 67390342

IUPAC2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]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)c3ccc(-c4nc5ccccc5o4)cc3)CC2)C1
InChIInChI=1S/C33H29N9O2/c34-13-12-33(42-18-24(17-38-42)29-26-9-14-35-30(26)37-21-36-29)19-41(20-33)25-10-15-40(16-11-25)32(43)23-7-5-22(6-8-23)31-39-27-3-1-2-4-28(27)44-31/h1-9,14,17-18,21,25H,10-12,15-16,19-20H2,(H,35,36,37)
InChIKeyJXMSQADXXAKLNO-UHFFFAOYSA-N
MW583.66 g/mol
LogP4.86
Rot. Bonds6

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

2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67390342) has the molecular formula C33H29N9O2 and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]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-(1,3-benzoxazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67390342
Molecular FormulaC33H29N9O2
Molecular Weight583.66 g/mol
Exact Mass583.24
IUPAC Name2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]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)c3ccc(-c4nc5ccccc5o4)cc3)CC2)C1
InChIInChI=1S/C33H29N9O2/c34-13-12-33(42-18-24(17-38-42)29-26-9-14-35-30(26)37-21-36-29)19-41(20-33)25-10-15-40(16-11-25)32(43)23-7-5-22(6-8-23)31-39-27-3-1-2-4-28(27)44-31/h1-9,14,17-18,21,25H,10-12,15-16,19-20H2,(H,35,36,37)
InChIKeyJXMSQADXXAKLNO-UHFFFAOYSA-N
XLogP4.86
TPSA132.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]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-[4-(1,3-benzoxazol-2-yl)benzoyl]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-(1,3-benzoxazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67390342) is 2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]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-(1,3-benzoxazol-2-yl)benzoyl]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-(1,3-benzoxazol-2-yl)benzoyl]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)c3ccc(-c4nc5ccccc5o4)cc3)CC2)C1.
What is the InChIKey of 2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is JXMSQADXXAKLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N9O2/c34-13-12-33(42-18-24(17-38-42)29-26-9-14-35-30(26)37-21-36-29)19-41(20-33)25-10-15-40(16-11-25)32(43)23-7-5-22(6-8-23)31-39-27-3-1-2-4-28(27)44-31/h1-9,14,17-18,21,25H,10-12,15-16,19-20H2,(H,35,36,37).
What are the key properties of 2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]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 583.66 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-(1,3-benzoxazol-2-yl)benzoyl]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 67390342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).