4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide

C25H17F6N5O3 — CID 142739446

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)ccn1
InChIInChI=1S/C25H17F6N5O3/c1-32-22(37)19-12-16(7-8-33-19)39-20-4-2-3-18-17(20)5-6-21(35-18)36-23(38)34-15-10-13(24(26,27)28)9-14(11-15)25(29,30)31/h2-12H,1H3,(H,32,37)(H2,34,35,36,38)
InChIKeyKMUPNAZWSMSFEK-UHFFFAOYSA-N
MW549.43 g/mol
LogP6.46
Rot. Bonds5

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 142739446) has the molecular formula C25H17F6N5O3 and a molecular weight of 549.43 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID142739446
Molecular FormulaC25H17F6N5O3
Molecular Weight549.43 g/mol
Exact Mass549.12
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)ccn1
InChIInChI=1S/C25H17F6N5O3/c1-32-22(37)19-12-16(7-8-33-19)39-20-4-2-3-18-17(20)5-6-21(35-18)36-23(38)34-15-10-13(24(26,27)28)9-14(11-15)25(29,30)31/h2-12H,1H3,(H,32,37)(H2,34,35,36,38)
InChIKeyKMUPNAZWSMSFEK-UHFFFAOYSA-N
XLogP6.46
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 142739446) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)ccn1.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is KMUPNAZWSMSFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O3/c1-32-22(37)19-12-16(7-8-33-19)39-20-4-2-3-18-17(20)5-6-21(35-18)36-23(38)34-15-10-13(24(26,27)28)9-14(11-15)25(29,30)31/h2-12H,1H3,(H,32,37)(H2,34,35,36,38).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 549.43 g/mol, XLogP of 6.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]quinolin-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 142739446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).