4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide

C27H29N9O2 — CID 67392018

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1
InChIInChI=1S/C27H29N9O2/c1-38-22-4-2-3-20(13-22)33-26(37)34-11-6-21(7-12-34)35-16-27(17-35,8-9-28)36-15-19(14-32-36)24-23-5-10-29-25(23)31-18-30-24/h2-5,10,13-15,18,21H,6-8,11-12,16-17H2,1H3,(H,33,37)(H,29,30,31)
InChIKeyXPMOPMQZEWJIKU-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.45
Rot. Bonds6

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 67392018) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
PubChem CID67392018
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1
InChIInChI=1S/C27H29N9O2/c1-38-22-4-2-3-20(13-22)33-26(37)34-11-6-21(7-12-34)35-16-27(17-35,8-9-28)36-15-19(14-32-36)24-23-5-10-29-25(23)31-18-30-24/h2-5,10,13-15,18,21H,6-8,11-12,16-17H2,1H3,(H,33,37)(H,29,30,31)
InChIKeyXPMOPMQZEWJIKU-UHFFFAOYSA-N
XLogP3.45
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide (CID 67392018) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide is COc1cccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide?
The InChIKey is XPMOPMQZEWJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-38-22-4-2-3-20(13-22)33-26(37)34-11-6-21(7-12-34)35-16-27(17-35,8-9-28)36-15-19(14-32-36)24-23-5-10-29-25(23)31-18-30-24/h2-5,10,13-15,18,21H,6-8,11-12,16-17H2,1H3,(H,33,37)(H,29,30,31).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 67392018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).