2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide

C31H27F6N3O4 — CID 168823483

IUPAC2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)NCC(O)(c3nc(-c4ccc(F)cc4)c(F)c(C(C)(C)O)c3F)C(F)(F)F)ccc2nc1OC1CC1
InChIInChI=1S/C31H27F6N3O4/c1-15-12-18-13-17(6-11-21(18)39-28(15)44-20-9-10-20)27(41)38-14-30(43,31(35,36)37)26-24(34)22(29(2,3)42)23(33)25(40-26)16-4-7-19(32)8-5-16/h4-8,11-13,20,42-43H,9-10,14H2,1-3H3,(H,38,41)
InChIKeyXCCXGTRUKIQNED-UHFFFAOYSA-N
MW619.56 g/mol
LogP5.97
Rot. Bonds8

About 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide

2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide (PubChem CID 168823483) has the molecular formula C31H27F6N3O4 and a molecular weight of 619.56 g/mol. Its IUPAC name is 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide
PubChem CID168823483
Molecular FormulaC31H27F6N3O4
Molecular Weight619.56 g/mol
Exact Mass619.19
IUPAC Name2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)NCC(O)(c3nc(-c4ccc(F)cc4)c(F)c(C(C)(C)O)c3F)C(F)(F)F)ccc2nc1OC1CC1
InChIInChI=1S/C31H27F6N3O4/c1-15-12-18-13-17(6-11-21(18)39-28(15)44-20-9-10-20)27(41)38-14-30(43,31(35,36)37)26-24(34)22(29(2,3)42)23(33)25(40-26)16-4-7-19(32)8-5-16/h4-8,11-13,20,42-43H,9-10,14H2,1-3H3,(H,38,41)
InChIKeyXCCXGTRUKIQNED-UHFFFAOYSA-N
XLogP5.97
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide with MolForge

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Related Compounds

N-[(2S)-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
CID 168823658
N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
CID 168823509
N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 156896042
3-cyclopropyl-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-8-methoxycinnoline-6-carboxamide
CID 168823566
N-[2-[3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide
CID 166680777
2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 123784850
N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide
CID 166807720
3-amino-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
CID 166807590
N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 171406019
4-cyclopropyloxy-3-methoxy-N-[3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
CID 167024175
8-cyclopropyloxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 156872657
N-[2-[4-(azetidin-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 139332020

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide?
The IUPAC name of 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide (CID 168823483) is 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide.
What is the SMILES notation for 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide?
The canonical SMILES for 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide is Cc1cc2cc(C(=O)NCC(O)(c3nc(-c4ccc(F)cc4)c(F)c(C(C)(C)O)c3F)C(F)(F)F)ccc2nc1OC1CC1.
What is the InChIKey of 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide?
The InChIKey is XCCXGTRUKIQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O4/c1-15-12-18-13-17(6-11-21(18)39-28(15)44-20-9-10-20)27(41)38-14-30(43,31(35,36)37)26-24(34)22(29(2,3)42)23(33)25(40-26)16-4-7-19(32)8-5-16/h4-8,11-13,20,42-43H,9-10,14H2,1-3H3,(H,38,41).
What are the key properties of 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide?
2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide has a molecular weight of 619.56 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyloxy-N-[2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 168823483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).