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

C29H31ClF5N7O — CID 58228033

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

6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228033) has the molecular formula C29H31ClF5N7O and a molecular weight of 624.06 g/mol. Its IUPAC name is 6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 58228033
• Molecular Formula: C29H31ClF5N7O
• Molecular Weight: 624.06 g/mol
• Exact Mass: 623.22
• IUPAC Name: 6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCN(C4CC4)CC3)ccc12
• InChI: InChI=1S/C29H31ClF5N7O/c30-21-4-5-22-20(3-6-24(39-22)42-13-11-40(12-14-42)19-1-2-19)25(21)26(43)36-17-23(41-9-7-28(31,32)8-10-41)18-15-37-27(38-16-18)29(33,34)35/h3-6,15-16,19,23H,1-2,7-14,17H2,(H,36,43)
• InChIKey: ATZRMTKTMWBKDA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.06
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228033) is 6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

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

The canonical SMILES for 6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCN(C4CC4)CC3)ccc12.

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

The InChIKey is ATZRMTKTMWBKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF5N7O/c30-21-4-5-22-20(3-6-24(39-22)42-13-11-40(12-14-42)19-1-2-19)25(21)26(43)36-17-23(41-9-7-28(31,32)8-10-41)18-15-37-27(38-16-18)29(33,34)35/h3-6,15-16,19,23H,1-2,7-14,17H2,(H,36,43).

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

6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 624.06 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(4-cyclopropylpiperazin-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).