N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide

C26H30F6N4O3 — CID 169126739

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn([C@@]2(C(F)(F)F)CCOC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H30F6N4O3/c1-15(17-4-3-5-18(22(17)27)23(28)29)33-24(38)19-13-36(25(26(30,31)32)8-11-39-14-25)21(37)12-20(19)34-16-6-9-35(2)10-7-16/h3-5,12-13,15-16,23,34H,6-11,14H2,1-2H3,(H,33,38)/t15-,25+/m1/s1
InChIKeyDDTLOZRZRNWPBI-BZQUYTCOSA-N
MW560.54 g/mol
LogP4.60
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide (PubChem CID 169126739) has the molecular formula C26H30F6N4O3 and a molecular weight of 560.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide
PubChem CID169126739
Molecular FormulaC26H30F6N4O3
Molecular Weight560.54 g/mol
Exact Mass560.22
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn([C@@]2(C(F)(F)F)CCOC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H30F6N4O3/c1-15(17-4-3-5-18(22(17)27)23(28)29)33-24(38)19-13-36(25(26(30,31)32)8-11-39-14-25)21(37)12-20(19)34-16-6-9-35(2)10-7-16/h3-5,12-13,15-16,23,34H,6-11,14H2,1-2H3,(H,33,38)/t15-,25+/m1/s1
InChIKeyDDTLOZRZRNWPBI-BZQUYTCOSA-N
XLogP4.60
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide (CID 169126739) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cn([C@@]2(C(F)(F)F)CCOC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide?
The InChIKey is DDTLOZRZRNWPBI-BZQUYTCOSA-N. The full InChI is InChI=1S/C26H30F6N4O3/c1-15(17-4-3-5-18(22(17)27)23(28)29)33-24(38)19-13-36(25(26(30,31)32)8-11-39-14-25)21(37)12-20(19)34-16-6-9-35(2)10-7-16/h3-5,12-13,15-16,23,34H,6-11,14H2,1-2H3,(H,33,38)/t15-,25+/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide has a molecular weight of 560.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[(3S)-3-(trifluoromethyl)oxolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 169126739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).