(2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide

C25H30FN9O — CID 66971815

IUPAC(2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)n1cnc(Nc2nc(N3CC(C)(C)C[C@@]3(C)C(=O)Nc3ccc(F)nc3)nc3cccn23)c1
InChIInChI=1S/C25H30FN9O/c1-16(2)33-12-19(28-15-33)30-22-32-23(31-20-7-6-10-34(20)22)35-14-24(3,4)13-25(35,5)21(36)29-17-8-9-18(26)27-11-17/h6-12,15-16H,13-14H2,1-5H3,(H,29,36)(H,30,31,32)/t25-/m0/s1
InChIKeyZDMGVZROZFPXIQ-VWLOTQADSA-N
MW491.58 g/mol
LogP4.42
Rot. Bonds6

About (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide

(2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 66971815) has the molecular formula C25H30FN9O and a molecular weight of 491.58 g/mol. Its IUPAC name is (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID66971815
Molecular FormulaC25H30FN9O
Molecular Weight491.58 g/mol
Exact Mass491.26
IUPAC Name(2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)n1cnc(Nc2nc(N3CC(C)(C)C[C@@]3(C)C(=O)Nc3ccc(F)nc3)nc3cccn23)c1
InChIInChI=1S/C25H30FN9O/c1-16(2)33-12-19(28-15-33)30-22-32-23(31-20-7-6-10-34(20)22)35-14-24(3,4)13-25(35,5)21(36)29-17-8-9-18(26)27-11-17/h6-12,15-16H,13-14H2,1-5H3,(H,29,36)(H,30,31,32)/t25-/m0/s1
InChIKeyZDMGVZROZFPXIQ-VWLOTQADSA-N
XLogP4.42
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(4-fluorophenyl)-2-methylpyrrolidine-2-carboxamide
CID 66971719
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide
CID 66971837
3-[[2-[2-[(5-fluoro-2-pyridinyl)carbamoyl]-2-methylpyrrolidin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 66971775
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(2-fluoro-4-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 90230496
acetylene;N-(6-fluoro-3-pyridinyl)formamide;N-(1-propan-2-ylimidazol-4-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143606443
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-(tetrazol-2-yl)pyrrolidine-2-carboxamide
CID 66971747
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 24785538
trans-(1R,2R)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)cyclopentane-1-carboxamide
CID 68591768
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-2-methyl-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 66971451
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 25207572
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N,N,2-trimethylpyrrolidine-2-carboxamide
CID 66971627
N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 68841047

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide (CID 66971815) is (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide is CC(C)n1cnc(Nc2nc(N3CC(C)(C)C[C@@]3(C)C(=O)Nc3ccc(F)nc3)nc3cccn23)c1.
What is the InChIKey of (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZDMGVZROZFPXIQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30FN9O/c1-16(2)33-12-19(28-15-33)30-22-32-23(31-20-7-6-10-34(20)22)35-14-24(3,4)13-25(35,5)21(36)29-17-8-9-18(26)27-11-17/h6-12,15-16H,13-14H2,1-5H3,(H,29,36)(H,30,31,32)/t25-/m0/s1.
What are the key properties of (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66971815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).