5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide

C24H22F4N6O3 — CID 67542852

IUPAC5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
SMILESNc1cncc(C(=O)NC2(C(=O)NCc3ncc(Nc4ccccc4C(F)(F)F)cc3F)CCOC2)c1
InChIInChI=1S/C24H22F4N6O3/c25-18-8-16(33-19-4-2-1-3-17(19)24(26,27)28)11-31-20(18)12-32-22(36)23(5-6-37-13-23)34-21(35)14-7-15(29)10-30-9-14/h1-4,7-11,33H,5-6,12-13,29H2,(H,32,36)(H,34,35)
InChIKeyNCXVHZPCIAGRLD-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.17
Rot. Bonds7

About 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide

5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide (PubChem CID 67542852) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
PubChem CID67542852
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Name5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
SMILESNc1cncc(C(=O)NC2(C(=O)NCc3ncc(Nc4ccccc4C(F)(F)F)cc3F)CCOC2)c1
InChIInChI=1S/C24H22F4N6O3/c25-18-8-16(33-19-4-2-1-3-17(19)24(26,27)28)11-31-20(18)12-32-22(36)23(5-6-37-13-23)34-21(35)14-7-15(29)10-30-9-14/h1-4,7-11,33H,5-6,12-13,29H2,(H,32,36)(H,34,35)
InChIKeyNCXVHZPCIAGRLD-UHFFFAOYSA-N
XLogP3.17
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 59496450
N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
CID 67541719
5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 59496302
6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 59496158
N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide
CID 59496509
(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
CID 159688566
N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
CID 59496472
6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide
CID 90966946
2-(methylamino)-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496287
6-methyl-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542491
2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496460
N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
CID 67542803

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide (CID 67542852) is 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide is Nc1cncc(C(=O)NC2(C(=O)NCc3ncc(Nc4ccccc4C(F)(F)F)cc3F)CCOC2)c1.
What is the InChIKey of 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?
The InChIKey is NCXVHZPCIAGRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c25-18-8-16(33-19-4-2-1-3-17(19)24(26,27)28)11-31-20(18)12-32-22(36)23(5-6-37-13-23)34-21(35)14-7-15(29)10-30-9-14/h1-4,7-11,33H,5-6,12-13,29H2,(H,32,36)(H,34,35).
What are the key properties of 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?
5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67542852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).