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

C32H30FN7O3 — CID 170009504

IUPAC(3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)cc2n1
InChIInChI=1S/C32H30FN7O3/c1-19-24-6-4-3-5-20(24)10-12-39(19)31(41)28-14-29(22-16-34-37(2)17-22)40-30(35-28)15-27(36-40)25-8-7-23(13-26(25)33)38-11-9-21(18-38)32(42)43/h3-8,13-17,19,21H,9-12,18H2,1-2H3,(H,42,43)/t19-,21+/m1/s1
InChIKeyQNEAABQDWMAIIL-CTNGQTDRSA-N
MW579.64 g/mol
LogP4.61
Rot. Bonds5

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

(3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 170009504) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID170009504
Molecular FormulaC32H30FN7O3
Molecular Weight579.64 g/mol
Exact Mass579.24
IUPAC Name(3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)cc2n1
InChIInChI=1S/C32H30FN7O3/c1-19-24-6-4-3-5-20(24)10-12-39(19)31(41)28-14-29(22-16-34-37(2)17-22)40-30(35-28)15-27(36-40)25-8-7-23(13-26(25)33)38-11-9-21(18-38)32(42)43/h3-8,13-17,19,21H,9-12,18H2,1-2H3,(H,42,43)/t19-,21+/m1/s1
InChIKeyQNEAABQDWMAIIL-CTNGQTDRSA-N
XLogP4.61
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid (CID 170009504) is (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(N4CC[C@H](C(=O)O)C4)cc3F)cc2n1.
What is the InChIKey of (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QNEAABQDWMAIIL-CTNGQTDRSA-N. The full InChI is InChI=1S/C32H30FN7O3/c1-19-24-6-4-3-5-20(24)10-12-39(19)31(41)28-14-29(22-16-34-37(2)17-22)40-30(35-28)15-27(36-40)25-8-7-23(13-26(25)33)38-11-9-21(18-38)32(42)43/h3-8,13-17,19,21H,9-12,18H2,1-2H3,(H,42,43)/t19-,21+/m1/s1.
What are the key properties of (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 579.64 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170009504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).