4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C31H29F3N4O5 — CID 71140689

About 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 71140689) has the molecular formula C31H29F3N4O5 and a molecular weight of 594.59 g/mol. Its IUPAC name is 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
• PubChem CID: 71140689
• Molecular Formula: C31H29F3N4O5
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.21
• IUPAC Name: 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N(C1CC1)C1c2cc(-c3cncnc3)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC21
• InChI: InChI=1S/C31H29F3N4O5/c32-31(33,34)43-22-9-4-18(5-10-22)30(42)38-25-3-1-2-23(25)29(37(21-7-8-21)27(39)12-13-28(40)41)24-14-19(6-11-26(24)38)20-15-35-17-36-16-20/h4-6,9-11,14-17,21,23,25,29H,1-3,7-8,12-13H2,(H,40,41)
• InChIKey: QCPVCOMCRAKACA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 71140689) is 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)C1c2cc(-c3cncnc3)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC21.

What is the InChIKey of 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

The InChIKey is QCPVCOMCRAKACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O5/c32-31(33,34)43-22-9-4-18(5-10-22)30(42)38-25-3-1-2-23(25)29(37(21-7-8-21)27(39)12-13-28(40)41)24-14-19(6-11-26(24)38)20-15-35-17-36-16-20/h4-6,9-11,14-17,21,23,25,29H,1-3,7-8,12-13H2,(H,40,41).

What are the key properties of 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?

4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 594.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[7-pyrimidin-5-yl-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71140689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).