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

C33H35FN6O4 — CID 142600199

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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide

(3S)-1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 142600199) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide.

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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 142600199
• Molecular Formula: C33H35FN6O4
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.27
• 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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide
• SMILES: C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3c(F)cc(N4CC[C@H](C(N)=O)C4)cc3OCCO)cc2n1
• InChI: InChI=1S/C33H35FN6O4/c1-19-24-5-3-2-4-20(24)9-11-39(19)33(43)27-16-28(21-6-7-21)40-30(36-27)17-26(37-40)31-25(34)14-23(15-29(31)44-13-12-41)38-10-8-22(18-38)32(35)42/h2-5,14-17,19,21-22,41H,6-13,18H2,1H3,(H2,35,42)/t19-,22+/m1/s1
• InChIKey: HZECGKZIDSCZAC-KNQAVFIVSA-N
• XLogP: 3.86
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide?

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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide (CID 142600199) 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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide.

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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide?

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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3c(F)cc(N4CC[C@H](C(N)=O)C4)cc3OCCO)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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide?

The InChIKey is HZECGKZIDSCZAC-KNQAVFIVSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-19-24-5-3-2-4-20(24)9-11-39(19)33(43)27-16-28(21-6-7-21)40-30(36-27)17-26(37-40)31-25(34)14-23(15-29(31)44-13-12-41)38-10-8-22(18-38)32(35)42/h2-5,14-17,19,21-22,41H,6-13,18H2,1H3,(H2,35,42)/t19-,22+/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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide?

(3S)-1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 598.68 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluoro-5-(2-hydroxyethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 142600199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).