N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate

C24H33N9O3 — CID 143606450

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](NC=O)C1.c1cc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CCCC3)nn2c1
InChIInChI=1S/C16H19N7.C8H14N2O3/c1-2-8-22(7-1)16-18-15(13-4-3-9-23(13)21-16)17-14-10-12(19-20-14)11-5-6-11;1-13-8(12)10-4-2-3-7(5-10)9-6-11/h3-4,9-11H,1-2,5-8H2,(H2,17,18,19,20,21);6-7H,2-5H2,1H3,(H,9,11)/t;7-/m.1/s1
InChIKeyOCUDFFPYDHUAPU-HMZWWLAASA-N
MW495.59 g/mol
LogP2.64
Rot. Bonds6

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate (PubChem CID 143606450) has the molecular formula C24H33N9O3 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate
PubChem CID143606450
Molecular FormulaC24H33N9O3
Molecular Weight495.59 g/mol
Exact Mass495.27
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](NC=O)C1.c1cc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CCCC3)nn2c1
InChIInChI=1S/C16H19N7.C8H14N2O3/c1-2-8-22(7-1)16-18-15(13-4-3-9-23(13)21-16)17-14-10-12(19-20-14)11-5-6-11;1-13-8(12)10-4-2-3-7(5-10)9-6-11/h3-4,9-11H,1-2,5-8H2,(H2,17,18,19,20,21);6-7H,2-5H2,1H3,(H,9,11)/t;7-/m.1/s1
InChIKeyOCUDFFPYDHUAPU-HMZWWLAASA-N
XLogP2.64
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate (CID 143606450) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate is COC(=O)N1CCC[C@@H](NC=O)C1.c1cc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CCCC3)nn2c1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate?
The InChIKey is OCUDFFPYDHUAPU-HMZWWLAASA-N. The full InChI is InChI=1S/C16H19N7.C8H14N2O3/c1-2-8-22(7-1)16-18-15(13-4-3-9-23(13)21-16)17-14-10-12(19-20-14)11-5-6-11;1-13-8(12)10-4-2-3-7(5-10)9-6-11/h3-4,9-11H,1-2,5-8H2,(H2,17,18,19,20,21);6-7H,2-5H2,1H3,(H,9,11)/t;7-/m.1/s1.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate has a molecular weight of 495.59 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl (3R)-3-formamidopiperidine-1-carboxylate is sourced from PubChem (CID 143606450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).