trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide

C32H32FN5O3 — CID 155284320

About trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide (PubChem CID 155284320) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
• PubChem CID: 155284320
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
• SMILES: C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)NCCO)cc3F)cc2n1
• InChI: InChI=1S/C32H32FN5O3/c1-18-22-5-3-2-4-19(22)10-12-37(18)32(41)28-16-29(20-6-7-20)38-30(35-28)17-27(36-38)23-9-8-21(14-26(23)33)24-15-25(24)31(40)34-11-13-39/h2-5,8-9,14,16-18,20,24-25,39H,6-7,10-13,15H2,1H3,(H,34,40)/t18-,24-,25+/m1/s1
• InChIKey: YYEKIEJGQBQVLR-XYHYBEPMSA-N
• XLogP: 4.38
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide (CID 155284320) is trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)NCCO)cc3F)cc2n1.

What is the InChIKey of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide?

The InChIKey is YYEKIEJGQBQVLR-XYHYBEPMSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-18-22-5-3-2-4-19(22)10-12-37(18)32(41)28-16-29(20-6-7-20)38-30(35-28)17-27(36-38)23-9-8-21(14-26(23)33)24-15-25(24)31(40)34-11-13-39/h2-5,8-9,14,16-18,20,24-25,39H,6-7,10-13,15H2,1H3,(H,34,40)/t18-,24-,25+/m1/s1.

What are the key properties of trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide?

trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 155284320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).