[7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone

C30H31F2N5O — CID 170006494

IUPAC[7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone
SMILESCC1C2=C(C=CCC2)C(F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCCC4)cc3F)cc2n1
InChIInChI=1S/C30H31F2N5O/c1-18-21-6-2-3-7-22(21)25(32)17-36(18)30(38)27-15-28(19-8-9-19)37-29(33-27)16-26(34-37)23-11-10-20(14-24(23)31)35-12-4-5-13-35/h3,7,10-11,14-16,18-19,25H,2,4-6,8-9,12-13,17H2,1H3
InChIKeyNULIEDOWAXFFOD-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.84
Rot. Bonds4

About [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone

[7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone (PubChem CID 170006494) has the molecular formula C30H31F2N5O and a molecular weight of 515.61 g/mol. Its IUPAC name is [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone
PubChem CID170006494
Molecular FormulaC30H31F2N5O
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name[7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone
SMILESCC1C2=C(C=CCC2)C(F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCCC4)cc3F)cc2n1
InChIInChI=1S/C30H31F2N5O/c1-18-21-6-2-3-7-22(21)25(32)17-36(18)30(38)27-15-28(19-8-9-19)37-29(33-27)16-26(34-37)23-11-10-20(14-24(23)31)35-12-4-5-13-35/h3,7,10-11,14-16,18-19,25H,2,4-6,8-9,12-13,17H2,1H3
InChIKeyNULIEDOWAXFFOD-UHFFFAOYSA-N
XLogP5.84
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[7-cyclopropyl-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170006595
[7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 170008113
[7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155312713
1-[4-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600091
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600076
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide
CID 142600224
methyl (3S)-1-[4-[7-cyclopropyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylate
CID 122663478
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 155163111
[7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142600188
(3S)-1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carbonitrile
CID 154635473
[7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170006744
1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrrolidine-3-carboxamide
CID 155312942

Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone (CID 170006494) is [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone is CC1C2=C(C=CCC2)C(F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCCC4)cc3F)cc2n1.
What is the InChIKey of [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is NULIEDOWAXFFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O/c1-18-21-6-2-3-7-22(21)25(32)17-36(18)30(38)27-15-28(19-8-9-19)37-29(33-27)16-26(34-37)23-11-10-20(14-24(23)31)35-12-4-5-13-35/h3,7,10-11,14-16,18-19,25H,2,4-6,8-9,12-13,17H2,1H3.
What are the key properties of [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone?
[7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 515.61 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclopropyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 170006494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).