N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

About N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 140880405) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name	N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID	140880405
Molecular Formula	C23H27N9O
Molecular Weight	445.53 g/mol
Exact Mass	445.23
IUPAC Name	N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	[C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(C2CCNCC2)C1
InChI	InChI=1S/C23H27N9O/c1-24-13-23(14-30(15-23)18-7-9-25-10-8-18)31-12-17(11-26-31)19-3-2-4-20-27-22(29-32(19)20)28-21(33)16-5-6-16/h2-4,11-12,16,18,25H,5-10,13-15H2,(H,28,29,33)
InChIKey	KXYGESLXJRQQGO-UHFFFAOYSA-N
XLogP	1.62
TPSA	96.74 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 140880405) is N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is [C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(C2CCNCC2)C1.

What is the InChIKey of N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The InChIKey is KXYGESLXJRQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c1-24-13-23(14-30(15-23)18-7-9-25-10-8-18)31-12-17(11-26-31)19-3-2-4-20-27-22(29-32(19)20)28-21(33)16-5-6-16/h2-4,11-12,16,18,25H,5-10,13-15H2,(H,28,29,33).

What are the key properties of N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 445.53 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(isocyanomethyl)-1-piperidin-4-ylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 140880405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).