cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide

C29H27FN4O5 — CID 178037513

About cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide

cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide (PubChem CID 178037513) has the molecular formula C29H27FN4O5 and a molecular weight of 530.56 g/mol. Its IUPAC name is cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide
• PubChem CID: 178037513
• Molecular Formula: C29H27FN4O5
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.20
• IUPAC Name: cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)[C@H]4[C@@H](C(=O)Nc5cccnc5)C4(C)C)cc3F)c2cc1OC
• InChI: InChI=1S/C29H27FN4O5/c1-29(2)25(26(29)28(36)34-17-6-5-10-31-15-17)27(35)33-16-7-8-22(19(30)12-16)39-21-9-11-32-20-14-24(38-4)23(37-3)13-18(20)21/h5-15,25-26H,1-4H3,(H,33,35)(H,34,36)/t25-,26+/m1/s1
• InChIKey: RPDMAFUONVOUAO-FTJBHMTQSA-N
• XLogP: 5.43
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide?

The IUPAC name of cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide (CID 178037513) is cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide.

What is the SMILES notation for cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide?

The canonical SMILES for cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)[C@H]4[C@@H](C(=O)Nc5cccnc5)C4(C)C)cc3F)c2cc1OC.

What is the InChIKey of cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide?

The InChIKey is RPDMAFUONVOUAO-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H27FN4O5/c1-29(2)25(26(29)28(36)34-17-6-5-10-31-15-17)27(35)33-16-7-8-22(19(30)12-16)39-21-9-11-32-20-14-24(38-4)23(37-3)13-18(20)21/h5-15,25-26H,1-4H3,(H,33,35)(H,34,36)/t25-,26+/m1/s1.

What are the key properties of cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide?

cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide has a molecular weight of 530.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 178037513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).