2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C27H29ClF5N7O — CID 58228332

About 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228332) has the molecular formula C27H29ClF5N7O and a molecular weight of 598.02 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 58228332
• Molecular Formula: C27H29ClF5N7O
• Molecular Weight: 598.02 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: N[C@@H]1CCCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
• InChI: InChI=1S/C27H29ClF5N7O/c28-19-4-5-20-18(3-6-22(38-20)40-9-1-2-17(34)15-40)23(19)24(41)35-14-21(39-10-7-26(29,30)8-11-39)16-12-36-25(37-13-16)27(31,32)33/h3-6,12-13,17,21H,1-2,7-11,14-15,34H2,(H,35,41)/t17-,21?/m1/s1
• InChIKey: IAPZNCNFFZXOFL-OQHSHRKDSA-N
• XLogP: 4.83
• TPSA: 100.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.02
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228332) is 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is N[C@@H]1CCCN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)c(Cl)ccc3n2)C1.

What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is IAPZNCNFFZXOFL-OQHSHRKDSA-N. The full InChI is InChI=1S/C27H29ClF5N7O/c28-19-4-5-20-18(3-6-22(38-20)40-9-1-2-17(34)15-40)23(19)24(41)35-14-21(39-10-7-26(29,30)8-11-39)16-12-36-25(37-13-16)27(31,32)33/h3-6,12-13,17,21H,1-2,7-11,14-15,34H2,(H,35,41)/t17-,21?/m1/s1.

What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 598.02 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).