[(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine

C21H25ClFN5OS — CID 171628281

IUPAC[(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine
SMILESCNSC(C)C.O=C(c1cncc2cncn12)N1CC[C@H](c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C17H14ClFN4O.C4H11NS/c18-13-3-12(4-14(19)5-13)11-1-2-22(9-11)17(24)16-8-20-6-15-7-21-10-23(15)16;1-4(2)6-5-3/h3-8,10-11H,1-2,9H2;4-5H,1-3H3/t11-;/m0./s1
InChIKeyHUPMGKYPCYQPEA-MERQFXBCSA-N
MW449.98 g/mol
LogP4.41
Rot. Bonds4

About [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine

[(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine (PubChem CID 171628281) has the molecular formula C21H25ClFN5OS and a molecular weight of 449.98 g/mol. Its IUPAC name is [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine.

Molecular Properties

Compound Name[(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine
PubChem CID171628281
Molecular FormulaC21H25ClFN5OS
Molecular Weight449.98 g/mol
Exact Mass449.15
IUPAC Name[(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine
SMILESCNSC(C)C.O=C(c1cncc2cncn12)N1CC[C@H](c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C17H14ClFN4O.C4H11NS/c18-13-3-12(4-14(19)5-13)11-1-2-22(9-11)17(24)16-8-20-6-15-7-21-10-23(15)16;1-4(2)6-5-3/h3-8,10-11H,1-2,9H2;4-5H,1-3H3/t11-;/m0./s1
InChIKeyHUPMGKYPCYQPEA-MERQFXBCSA-N
XLogP4.41
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171628206
3-(3-chloro-5-fluorophenyl)-N-(2-hydroxypropyl)azetidine-1-carboxamide
CID 20744154
(2S)-N-[(3S,4S)-4-[4-[8-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-3-[[(2R)-2-cyclobutyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-2-ium-2-yl]-3-fluorophenyl]-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 171627920
2,2,2-trifluoro-N-[2-[[4-(3-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-5-carbonyl)piperidin-3-yl]amino]-2-oxoethyl]acetamide
CID 171628031
3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide
CID 134367783
(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 171628213
N-(3-chloro-5-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 103774793
(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023450
(5-fluoro-3-pyridinyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 113265528
[1-(3,5-dichlorophenyl)-2-propan-2-ylbenzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190162
(4-chloro-1-propan-2-ylpyrrol-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263597
[3-(4-fluorophenyl)imidazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395442

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine?
The IUPAC name of [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine (CID 171628281) is [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine.
What is the SMILES notation for [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine?
The canonical SMILES for [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine is CNSC(C)C.O=C(c1cncc2cncn12)N1CC[C@H](c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine?
The InChIKey is HUPMGKYPCYQPEA-MERQFXBCSA-N. The full InChI is InChI=1S/C17H14ClFN4O.C4H11NS/c18-13-3-12(4-14(19)5-13)11-1-2-22(9-11)17(24)16-8-20-6-15-7-21-10-23(15)16;1-4(2)6-5-3/h3-8,10-11H,1-2,9H2;4-5H,1-3H3/t11-;/m0./s1.
What are the key properties of [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine?
[(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine has a molecular weight of 449.98 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3-chloro-5-fluorophenyl)pyrrolidin-1-yl]-imidazo[1,5-a]pyrazin-5-ylmethanone;N-propan-2-ylsulfanylmethanamine is sourced from PubChem (CID 171628281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).