2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

About 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 170982333) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name	2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID	170982333
Molecular Formula	C23H29N9O
Molecular Weight	447.55 g/mol
Exact Mass	447.25
IUPAC Name	2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILES	CNC(=O)c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CCC(CCCC#N)CC3)nn12
InChI	InChI=1S/C23H29N9O/c1-25-22(33)19-8-7-18-21(26-20-14-17(28-29-20)16-5-6-16)27-23(30-32(18)19)31-12-9-15(10-13-31)4-2-3-11-24/h7-8,14-16H,2-6,9-10,12-13H2,1H3,(H,25,33)(H2,26,27,28,29,30)
InChIKey	IPUWMFWTWSCDAY-UHFFFAOYSA-N
XLogP	3.34
TPSA	127.03 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?

The IUPAC name of 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 170982333) is 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

What is the SMILES notation for 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?

The canonical SMILES for 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is CNC(=O)c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CCC(CCCC#N)CC3)nn12.

What is the InChIKey of 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?

The InChIKey is IPUWMFWTWSCDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O/c1-25-22(33)19-8-7-18-21(26-20-14-17(28-29-20)16-5-6-16)27-23(30-32(18)19)31-12-9-15(10-13-31)4-2-3-11-24/h7-8,14-16H,2-6,9-10,12-13H2,1H3,(H,25,33)(H2,26,27,28,29,30).

What are the key properties of 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?

2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-cyanopropyl)piperidin-1-yl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 170982333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).