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

C30H26F3N5O3 — CID 170007170

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

trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170007170) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 170007170
• Molecular Formula: C30H26F3N5O3
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.20
• IUPAC Name: trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H]1c2ccccc2[C@@H](F)CN1C(=O)c1cc(N2CC(F)C2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)cc2n1
• InChI: InChI=1S/C30H26F3N5O3/c1-15-18-4-2-3-5-19(18)24(33)14-37(15)29(39)26-11-28(36-12-17(31)13-36)38-27(34-26)10-25(35-38)20-7-6-16(8-23(20)32)21-9-22(21)30(40)41/h2-8,10-11,15,17,21-22,24H,9,12-14H2,1H3,(H,40,41)/t15-,21-,22+,24+/m1/s1
• InChIKey: BRJJFIHRYDQCBQ-LMIIYESCSA-N
• XLogP: 5.11
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid (CID 170007170) is trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H]1c2ccccc2[C@@H](F)CN1C(=O)c1cc(N2CC(F)C2)n2nc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)cc2n1.

What is the InChIKey of trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is BRJJFIHRYDQCBQ-LMIIYESCSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c1-15-18-4-2-3-5-19(18)24(33)14-37(15)29(39)26-11-28(36-12-17(31)13-36)38-27(34-26)10-25(35-38)20-7-6-16(8-23(20)32)21-9-22(21)30(40)41/h2-8,10-11,15,17,21-22,24H,9,12-14H2,1H3,(H,40,41)/t15-,21-,22+,24+/m1/s1.

What are the key properties of trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 561.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[3-fluoro-4-[7-(3-fluoroazetidin-1-yl)-5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170007170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).