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

C23H29N9O — CID 53380541

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C23H29N9O/c1-16(2)29-22(33)30-9-4-18(5-10-30)31-13-23(14-31,6-7-24)32-12-17(11-28-32)20-19-3-8-25-21(19)27-15-26-20/h3,8,11-12,15-16,18H,4-6,9-10,13-14H2,1-2H3,(H,29,33)(H,25,26,27)
InChIKeyCUOCVTUXQIDETI-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.33
Rot. Bonds5

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

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 53380541) has the molecular formula C23H29N9O and a molecular weight of 447.55 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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-1-carboxamide
PubChem CID53380541
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C23H29N9O/c1-16(2)29-22(33)30-9-4-18(5-10-30)31-13-23(14-31,6-7-24)32-12-17(11-28-32)20-19-3-8-25-21(19)27-15-26-20/h3,8,11-12,15-16,18H,4-6,9-10,13-14H2,1-2H3,(H,29,33)(H,25,26,27)
InChIKeyCUOCVTUXQIDETI-UHFFFAOYSA-N
XLogP2.33
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-1-carboxamide (CID 53380541) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylpiperidine-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-propan-2-ylpiperidine-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-propan-2-ylpiperidine-1-carboxamide is CC(C)NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
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-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is CUOCVTUXQIDETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O/c1-16(2)29-22(33)30-9-4-18(5-10-30)31-13-23(14-31,6-7-24)32-12-17(11-28-32)20-19-3-8-25-21(19)27-15-26-20/h3,8,11-12,15-16,18H,4-6,9-10,13-14H2,1-2H3,(H,29,33)(H,25,26,27).
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-propan-2-ylpiperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 53380541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).