N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide

C31H24F3N5O3 — CID 91029367

IUPACN-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
SMILESCOc1ccnc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4cccnc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c1
InChIInChI=1S/C31H24F3N5O3/c1-18(26-17-23(42-2)13-15-35-26)37-29(40)21-7-11-25-20(16-21)8-12-27(38-25)39-30(41)24-4-3-14-36-28(24)19-5-9-22(10-6-19)31(32,33)34/h3-18H,1-2H3,(H,37,40)(H,38,39,41)/t18-/m1/s1
InChIKeyWPVUTVREURDWOT-GOSISDBHSA-N
MW571.56 g/mol
LogP6.46
Rot. Bonds7

About N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide

N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide (PubChem CID 91029367) has the molecular formula C31H24F3N5O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
PubChem CID91029367
Molecular FormulaC31H24F3N5O3
Molecular Weight571.56 g/mol
Exact Mass571.18
IUPAC NameN-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
SMILESCOc1ccnc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4cccnc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c1
InChIInChI=1S/C31H24F3N5O3/c1-18(26-17-23(42-2)13-15-35-26)37-29(40)21-7-11-25-20(16-21)8-12-27(38-25)39-30(41)24-4-3-14-36-28(24)19-5-9-22(10-6-19)31(32,33)34/h3-18H,1-2H3,(H,37,40)(H,38,39,41)/t18-/m1/s1
InChIKeyWPVUTVREURDWOT-GOSISDBHSA-N
XLogP6.46
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide (CID 91029367) is N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide is COc1ccnc([C@@H](C)NC(=O)c2ccc3nc(NC(=O)c4cccnc4-c4ccc(C(F)(F)F)cc4)ccc3c2)c1.
What is the InChIKey of N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?
The InChIKey is WPVUTVREURDWOT-GOSISDBHSA-N. The full InChI is InChI=1S/C31H24F3N5O3/c1-18(26-17-23(42-2)13-15-35-26)37-29(40)21-7-11-25-20(16-21)8-12-27(38-25)39-30(41)24-4-3-14-36-28(24)19-5-9-22(10-6-19)31(32,33)34/h3-18H,1-2H3,(H,37,40)(H,38,39,41)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?
N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxy-2-pyridinyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 91029367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).