trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

C30H29FN4O3 — CID 139400808

About trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 139400808) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
• PubChem CID: 139400808
• Molecular Formula: C30H29FN4O3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.22
• IUPAC Name: trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
• SMILES: CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)nc2cc(-c3ccc([C@@H]4C[C@H]4C(=O)OC)cc3F)nn12
• InChI: InChI=1S/C30H29FN4O3/c1-4-20-14-27(29(36)34-12-11-18-7-5-6-8-21(18)17(34)2)32-28-16-26(33-35(20)28)22-10-9-19(13-25(22)31)23-15-24(23)30(37)38-3/h5-10,13-14,16-17,23-24H,4,11-12,15H2,1-3H3/t17-,23+,24-/m1/s1
• InChIKey: AIHBQKUOBOQSGG-GAZXMLTASA-N
• XLogP: 5.13
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (CID 139400808) is trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)nc2cc(-c3ccc([C@@H]4C[C@H]4C(=O)OC)cc3F)nn12.

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

The InChIKey is AIHBQKUOBOQSGG-GAZXMLTASA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-4-20-14-27(29(36)34-12-11-18-7-5-6-8-21(18)17(34)2)32-28-16-26(33-35(20)28)22-10-9-19(13-25(22)31)23-15-24(23)30(37)38-3/h5-10,13-14,16-17,23-24H,4,11-12,15H2,1-3H3/t17-,23+,24-/m1/s1.

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

trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139400808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).