N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

C26H35N9O — CID 163729061

About N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 163729061) has the molecular formula C26H35N9O and a molecular weight of 489.63 g/mol. Its IUPAC name is N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 163729061
• Molecular Formula: C26H35N9O
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.30
• IUPAC Name: N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC[C@@H]1CCCN(C2CC2)C1)C1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
• InChI: InChI=1S/C26H35N9O/c36-25(27-15-17-4-1-11-33(16-17)19-9-10-19)22-6-2-12-34(22)26-29-24(21-5-3-13-35(21)32-26)28-23-14-20(30-31-23)18-7-8-18/h3,5,13-14,17-19,22H,1-2,4,6-12,15-16H2,(H,27,36)(H2,28,29,30,31,32)/t17-,22?/m0/s1
• InChIKey: KYAVWBHEMCPLMR-LBOXEOMUSA-N
• XLogP: 3.03
• TPSA: 106.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (CID 163729061) is N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is O=C(NC[C@@H]1CCCN(C2CC2)C1)C1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.

What is the InChIKey of N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KYAVWBHEMCPLMR-LBOXEOMUSA-N. The full InChI is InChI=1S/C26H35N9O/c36-25(27-15-17-4-1-11-33(16-17)19-9-10-19)22-6-2-12-34(22)26-29-24(21-5-3-13-35(21)32-26)28-23-14-20(30-31-23)18-7-8-18/h3,5,13-14,17-19,22H,1-2,4,6-12,15-16H2,(H,27,36)(H2,28,29,30,31,32)/t17-,22?/m0/s1.

What are the key properties of N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?

N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 489.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163729061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).