trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

C31H24F4N6O3 — CID 170006867

IUPACtrans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1c2ccccc2C(F)CN1C(=O)c1cc(-c2cnn(C(F)F)c2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)cc2n1
InChIInChI=1S/C31H24F4N6O3/c1-15-18-4-2-3-5-19(18)24(33)14-39(15)29(42)26-10-27(17-12-36-40(13-17)31(34)35)41-28(37-26)11-25(38-41)20-7-6-16(8-23(20)32)21-9-22(21)30(43)44/h2-8,10-13,15,21-22,24,31H,9,14H2,1H3,(H,43,44)/t15-,21-,22+,24?/m1/s1
InChIKeyQXHBBBUGBKDOAA-UHPLYLJASA-N
MW604.56 g/mol
LogP6.21
Rot. Bonds6

About trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 170006867) has the molecular formula C31H24F4N6O3 and a molecular weight of 604.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID170006867
Molecular FormulaC31H24F4N6O3
Molecular Weight604.56 g/mol
Exact Mass604.18
IUPAC Nametrans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1c2ccccc2C(F)CN1C(=O)c1cc(-c2cnn(C(F)F)c2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)cc2n1
InChIInChI=1S/C31H24F4N6O3/c1-15-18-4-2-3-5-19(18)24(33)14-39(15)29(42)26-10-27(17-12-36-40(13-17)31(34)35)41-28(37-26)11-25(38-41)20-7-6-16(8-23(20)32)21-9-22(21)30(43)44/h2-8,10-13,15,21-22,24,31H,9,14H2,1H3,(H,43,44)/t15-,21-,22+,24?/m1/s1
InChIKeyQXHBBBUGBKDOAA-UHPLYLJASA-N
XLogP6.21
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (CID 170006867) is trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is C[C@@H]1c2ccccc2C(F)CN1C(=O)c1cc(-c2cnn(C(F)F)c2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)cc2n1.
What is the InChIKey of trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QXHBBBUGBKDOAA-UHPLYLJASA-N. The full InChI is InChI=1S/C31H24F4N6O3/c1-15-18-4-2-3-5-19(18)24(33)14-39(15)29(42)26-10-27(17-12-36-40(13-17)31(34)35)41-28(37-26)11-25(38-41)20-7-6-16(8-23(20)32)21-9-22(21)30(43)44/h2-8,10-13,15,21-22,24,31H,9,14H2,1H3,(H,43,44)/t15-,21-,22+,24?/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 604.56 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[7-[1-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170006867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).