N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide

C34H33F4N3O3 — CID 166807575

IUPACN-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide
SMILESCc1cnc2c(OC3CC3)cc(C(=O)NCC(c3cc(C(C)(C)O)c(F)c(-c4ccc(C(F)(F)F)cc4)n3)C3CC3)cc2c1
InChIInChI=1S/C34H33F4N3O3/c1-18-12-21-13-22(14-28(30(21)39-16-18)44-24-10-11-24)32(42)40-17-25(19-4-5-19)27-15-26(33(2,3)43)29(35)31(41-27)20-6-8-23(9-7-20)34(36,37)38/h6-9,12-16,19,24-25,43H,4-5,10-11,17H2,1-3H3,(H,40,42)
InChIKeyURPWDIJWUZPSLB-UHFFFAOYSA-N
MW607.65 g/mol
LogP7.46
Rot. Bonds9

About N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide

N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide (PubChem CID 166807575) has the molecular formula C34H33F4N3O3 and a molecular weight of 607.65 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide
PubChem CID166807575
Molecular FormulaC34H33F4N3O3
Molecular Weight607.65 g/mol
Exact Mass607.25
IUPAC NameN-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide
SMILESCc1cnc2c(OC3CC3)cc(C(=O)NCC(c3cc(C(C)(C)O)c(F)c(-c4ccc(C(F)(F)F)cc4)n3)C3CC3)cc2c1
InChIInChI=1S/C34H33F4N3O3/c1-18-12-21-13-22(14-28(30(21)39-16-18)44-24-10-11-24)32(42)40-17-25(19-4-5-19)27-15-26(33(2,3)43)29(35)31(41-27)20-6-8-23(9-7-20)34(36,37)38/h6-9,12-16,19,24-25,43H,4-5,10-11,17H2,1-3H3,(H,40,42)
InChIKeyURPWDIJWUZPSLB-UHFFFAOYSA-N
XLogP7.46
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide?
The IUPAC name of N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide (CID 166807575) is N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide.
What is the SMILES notation for N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide?
The canonical SMILES for N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide is Cc1cnc2c(OC3CC3)cc(C(=O)NCC(c3cc(C(C)(C)O)c(F)c(-c4ccc(C(F)(F)F)cc4)n3)C3CC3)cc2c1.
What is the InChIKey of N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide?
The InChIKey is URPWDIJWUZPSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N3O3/c1-18-12-21-13-22(14-28(30(21)39-16-18)44-24-10-11-24)32(42)40-17-25(19-4-5-19)27-15-26(33(2,3)43)29(35)31(41-27)20-6-8-23(9-7-20)34(36,37)38/h6-9,12-16,19,24-25,43H,4-5,10-11,17H2,1-3H3,(H,40,42).
What are the key properties of N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide?
N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide has a molecular weight of 607.65 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 166807575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).