(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

C31H29FN6O — CID 154635473

About (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

(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 (PubChem CID 154635473) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 154635473
• Molecular Formula: C31H29FN6O
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.24
• IUPAC Name: (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
• SMILES: C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC[C@H](C#N)C4)cc3F)cc2n1
• InChI: InChI=1S/C31H29FN6O/c1-19-24-5-3-2-4-21(24)11-13-37(19)31(39)28-15-29(22-6-7-22)38-30(34-28)16-27(35-38)25-9-8-23(14-26(25)32)36-12-10-20(17-33)18-36/h2-5,8-9,14-16,19-20,22H,6-7,10-13,18H2,1H3/t19-,20-/m1/s1
• InChIKey: AOXRLLUHADXZAW-WOJBJXKFSA-N
• XLogP: 5.52
• TPSA: 77.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CC[C@H](C#N)C4)cc3F)cc2n1.

What is the InChIKey of (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?

The InChIKey is AOXRLLUHADXZAW-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H29FN6O/c1-19-24-5-3-2-4-21(24)11-13-37(19)31(39)28-15-29(22-6-7-22)38-30(34-28)16-27(35-38)25-9-8-23(14-26(25)32)36-12-10-20(17-33)18-36/h2-5,8-9,14-16,19-20,22H,6-7,10-13,18H2,1H3/t19-,20-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 520.61 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 154635473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).