2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide

C30H29F3N6O3 — CID 171920691

IUPAC2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide
SMILESCC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIInChI=1S/C30H29F3N6O3/c1-18(2)35-28(40)22-17-25(38-24-4-3-11-34-27(22)24)19-5-7-20(8-6-19)36-29(41)37-21-9-10-26(23(16-21)30(31,32)33)39-12-14-42-15-13-39/h3-11,16-18H,12-15H2,1-2H3,(H,35,40)(H2,36,37,41)
InChIKeyCFZHPCJYZCWYEK-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.93
Rot. Bonds6

About 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide

2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide (PubChem CID 171920691) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide
PubChem CID171920691
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide
SMILESCC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIInChI=1S/C30H29F3N6O3/c1-18(2)35-28(40)22-17-25(38-24-4-3-11-34-27(22)24)19-5-7-20(8-6-19)36-29(41)37-21-9-10-26(23(16-21)30(31,32)33)39-12-14-42-15-13-39/h3-11,16-18H,12-15H2,1-2H3,(H,35,40)(H2,36,37,41)
InChIKeyCFZHPCJYZCWYEK-UHFFFAOYSA-N
XLogP5.93
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide?
The IUPAC name of 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide (CID 171920691) is 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide.
What is the SMILES notation for 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide?
The canonical SMILES for 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide is CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12.
What is the InChIKey of 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide?
The InChIKey is CFZHPCJYZCWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-18(2)35-28(40)22-17-25(38-24-4-3-11-34-27(22)24)19-5-7-20(8-6-19)36-29(41)37-21-9-10-26(23(16-21)30(31,32)33)39-12-14-42-15-13-39/h3-11,16-18H,12-15H2,1-2H3,(H,35,40)(H2,36,37,41).
What are the key properties of 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide?
2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide has a molecular weight of 578.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 171920691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).