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

C23H23FN8O — CID 68591768

IUPACtrans-(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
SMILESO=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C23H23FN8O/c24-18-9-8-14(12-25-18)26-22(33)16-4-1-3-15(16)21-28-20-5-2-10-32(20)23(29-21)27-19-11-17(30-31-19)13-6-7-13/h2,5,8-13,15-16H,1,3-4,6-7H2,(H,26,33)(H2,27,28,29,30,31)/t15-,16-/m1/s1
InChIKeyRRNYOGGZIFXGCW-HZPDHXFCSA-N
MW446.49 g/mol
LogP4.13
Rot. Bonds6

About 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

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 (PubChem CID 68591768) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID68591768
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Nametrans-(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
SMILESO=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C23H23FN8O/c24-18-9-8-14(12-25-18)26-22(33)16-4-1-3-15(16)21-28-20-5-2-10-32(20)23(29-21)27-19-11-17(30-31-19)13-6-7-13/h2,5,8-13,15-16H,1,3-4,6-7H2,(H,26,33)(H2,27,28,29,30,31)/t15-,16-/m1/s1
InChIKeyRRNYOGGZIFXGCW-HZPDHXFCSA-N
XLogP4.13
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-1-carboxylic acid
CID 68592076
4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 66971760
(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)-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
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 66971561
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 68844739
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
CID 90234137
(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
(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
CID 66971583
N-[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]phenyl]acetamide
CID 59298957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1.
What is the InChIKey of 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?
The InChIKey is RRNYOGGZIFXGCW-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H23FN8O/c24-18-9-8-14(12-25-18)26-22(33)16-4-1-3-15(16)21-28-20-5-2-10-32(20)23(29-21)27-19-11-17(30-31-19)13-6-7-13/h2,5,8-13,15-16H,1,3-4,6-7H2,(H,26,33)(H2,27,28,29,30,31)/t15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68591768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).