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

C31H24F2N6O3 — CID 170007305

IUPACtrans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1c2ccccc2[C@@H](F)CN1C(=O)c1cc(-c2ccncn2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)cc2n1
InChIInChI=1S/C31H24F2N6O3/c1-16-18-4-2-3-5-19(18)24(33)14-38(16)30(40)27-12-28(25-8-9-34-15-35-25)39-29(36-27)13-26(37-39)20-7-6-17(10-23(20)32)21-11-22(21)31(41)42/h2-10,12-13,15-16,21-22,24H,11,14H2,1H3,(H,41,42)/t16-,21-,22+,24+/m1/s1
InChIKeyUGYSIXOVAYFKOI-QQCJNWGMSA-N
MW566.57 g/mol
LogP5.41
Rot. Bonds5

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

trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170007305) has the molecular formula C31H24F2N6O3 and a molecular weight of 566.57 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID170007305
Molecular FormulaC31H24F2N6O3
Molecular Weight566.57 g/mol
Exact Mass566.19
IUPAC Nametrans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1c2ccccc2[C@@H](F)CN1C(=O)c1cc(-c2ccncn2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)cc2n1
InChIInChI=1S/C31H24F2N6O3/c1-16-18-4-2-3-5-19(18)24(33)14-38(16)30(40)27-12-28(25-8-9-34-15-35-25)39-29(36-27)13-26(37-39)20-7-6-17(10-23(20)32)21-11-22(21)31(41)42/h2-10,12-13,15-16,21-22,24H,11,14H2,1H3,(H,41,42)/t16-,21-,22+,24+/m1/s1
InChIKeyUGYSIXOVAYFKOI-QQCJNWGMSA-N
XLogP5.41
TPSA113.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 170007305) is trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H]1c2ccccc2[C@@H](F)CN1C(=O)c1cc(-c2ccncn2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)cc2n1.
What is the InChIKey of trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UGYSIXOVAYFKOI-QQCJNWGMSA-N. The full InChI is InChI=1S/C31H24F2N6O3/c1-16-18-4-2-3-5-19(18)24(33)14-38(16)30(40)27-12-28(25-8-9-34-15-35-25)39-29(36-27)13-26(37-39)20-7-6-17(10-23(20)32)21-11-22(21)31(41)42/h2-10,12-13,15-16,21-22,24H,11,14H2,1H3,(H,41,42)/t16-,21-,22+,24+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 566.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170007305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).