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

C32H32FN5O3 — CID 142600076

IUPAC1-[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
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCCC(C(=O)O)C4)cc3F)cc2n1
InChIInChI=1S/C32H32FN5O3/c1-19-24-7-3-2-5-20(24)12-14-37(19)31(39)28-16-29(21-8-9-21)38-30(34-28)17-27(35-38)25-11-10-23(15-26(25)33)36-13-4-6-22(18-36)32(40)41/h2-3,5,7,10-11,15-17,19,21-22H,4,6,8-9,12-14,18H2,1H3,(H,40,41)/t19-,22?/m1/s1
InChIKeyYZYPKDJWVUMWTM-LCQOSCCDSA-N
MW553.64 g/mol
LogP5.47
Rot. Bonds5

About 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

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 (PubChem CID 142600076) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID142600076
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Name1-[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
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCCC(C(=O)O)C4)cc3F)cc2n1
InChIInChI=1S/C32H32FN5O3/c1-19-24-7-3-2-5-20(24)12-14-37(19)31(39)28-16-29(21-8-9-21)38-30(34-28)17-27(35-38)25-11-10-23(15-26(25)33)36-13-4-6-22(18-36)32(40)41/h2-3,5,7,10-11,15-17,19,21-22H,4,6,8-9,12-14,18H2,1H3,(H,40,41)/t19-,22?/m1/s1
InChIKeyYZYPKDJWVUMWTM-LCQOSCCDSA-N
XLogP5.47
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCCC(C(=O)O)C4)cc3F)cc2n1.
What is the InChIKey of 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?
The InChIKey is YZYPKDJWVUMWTM-LCQOSCCDSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-19-24-7-3-2-5-20(24)12-14-37(19)31(39)28-16-29(21-8-9-21)38-30(34-28)17-27(35-38)25-11-10-23(15-26(25)33)36-13-4-6-22(18-36)32(40)41/h2-3,5,7,10-11,15-17,19,21-22H,4,6,8-9,12-14,18H2,1H3,(H,40,41)/t19-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 553.64 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142600076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).