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

C23H25N9O — CID 44597168

IUPAC(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
SMILESC[C@@]1(C(=O)Nc2cccnc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C23H25N9O/c1-23(21(33)25-16-5-2-10-24-14-16)9-4-11-31(23)22-27-20(18-6-3-12-32(18)30-22)26-19-13-17(28-29-19)15-7-8-15/h2-3,5-6,10,12-15H,4,7-9,11H2,1H3,(H,25,33)(H2,26,27,28,29,30)/t23-/m0/s1
InChIKeyRGGGQYILVSQJDN-QHCPKHFHSA-N
MW443.52 g/mol
LogP3.47
Rot. Bonds6

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

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide (PubChem CID 44597168) has the molecular formula C23H25N9O and a molecular weight of 443.52 g/mol. Its IUPAC name is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
PubChem CID44597168
Molecular FormulaC23H25N9O
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide
SMILESC[C@@]1(C(=O)Nc2cccnc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C23H25N9O/c1-23(21(33)25-16-5-2-10-24-14-16)9-4-11-31(23)22-27-20(18-6-3-12-32(18)30-22)26-19-13-17(28-29-19)15-7-8-15/h2-3,5-6,10,12-15H,4,7-9,11H2,1H3,(H,25,33)(H2,26,27,28,29,30)/t23-/m0/s1
InChIKeyRGGGQYILVSQJDN-QHCPKHFHSA-N
XLogP3.47
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide (CID 44597168) is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide is C[C@@]1(C(=O)Nc2cccnc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is RGGGQYILVSQJDN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N9O/c1-23(21(33)25-16-5-2-10-24-14-16)9-4-11-31(23)22-27-20(18-6-3-12-32(18)30-22)26-19-13-17(28-29-19)15-7-8-15/h2-3,5-6,10,12-15H,4,7-9,11H2,1H3,(H,25,33)(H2,26,27,28,29,30)/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide?
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyridin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44597168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).