(4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide

C25H37N9O2 — CID 71017056

IUPAC(4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)N1CCCC(NC(=O)C2C[C@H](O)CN2c2nc(Nc3cn(C(C)C)cn3)c3cccn3n2)C1
InChIInChI=1S/C25H37N9O2/c1-16(2)31-9-5-7-18(12-31)27-24(36)21-11-19(35)13-33(21)25-29-23(20-8-6-10-34(20)30-25)28-22-14-32(15-26-22)17(3)4/h6,8,10,14-19,21,35H,5,7,9,11-13H2,1-4H3,(H,27,36)(H,28,29,30)/t18?,19-,21?/m0/s1
InChIKeyJAVAOSWHFMZXKZ-SCCNAQOGSA-N
MW495.63 g/mol
LogP2.18
Rot. Bonds7

About (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide

(4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide (PubChem CID 71017056) has the molecular formula C25H37N9O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide
PubChem CID71017056
Molecular FormulaC25H37N9O2
Molecular Weight495.63 g/mol
Exact Mass495.31
IUPAC Name(4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)N1CCCC(NC(=O)C2C[C@H](O)CN2c2nc(Nc3cn(C(C)C)cn3)c3cccn3n2)C1
InChIInChI=1S/C25H37N9O2/c1-16(2)31-9-5-7-18(12-31)27-24(36)21-11-19(35)13-33(21)25-29-23(20-8-6-10-34(20)30-25)28-22-14-32(15-26-22)17(3)4/h6,8,10,14-19,21,35H,5,7,9,11-13H2,1-4H3,(H,27,36)(H,28,29,30)/t18?,19-,21?/m0/s1
InChIKeyJAVAOSWHFMZXKZ-SCCNAQOGSA-N
XLogP2.18
TPSA115.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide (CID 71017056) is (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide is CC(C)N1CCCC(NC(=O)C2C[C@H](O)CN2c2nc(Nc3cn(C(C)C)cn3)c3cccn3n2)C1.
What is the InChIKey of (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is JAVAOSWHFMZXKZ-SCCNAQOGSA-N. The full InChI is InChI=1S/C25H37N9O2/c1-16(2)31-9-5-7-18(12-31)27-24(36)21-11-19(35)13-33(21)25-29-23(20-8-6-10-34(20)30-25)28-22-14-32(15-26-22)17(3)4/h6,8,10,14-19,21,35H,5,7,9,11-13H2,1-4H3,(H,27,36)(H,28,29,30)/t18?,19-,21?/m0/s1.
What are the key properties of (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide?
(4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71017056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).