N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide

C31H35F3N6O3 — CID 171481562

IUPACN-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c3c2CCCC3)ccn1
InChIInChI=1S/C31H35F3N6O3/c1-35-29(41)27-18-22(11-12-36-27)43-28-10-9-26(23-5-3-4-6-24(23)28)38-30(42)37-21-8-7-20(25(17-21)31(32,33)34)19-40-15-13-39(2)14-16-40/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H,35,41)(H2,37,38,42)
InChIKeyZKPWHRHZOZOKIS-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.52
Rot. Bonds7

About N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide

N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide (PubChem CID 171481562) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide
PubChem CID171481562
Molecular FormulaC31H35F3N6O3
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC NameN-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c3c2CCCC3)ccn1
InChIInChI=1S/C31H35F3N6O3/c1-35-29(41)27-18-22(11-12-36-27)43-28-10-9-26(23-5-3-4-6-24(23)28)38-30(42)37-21-8-7-20(25(17-21)31(32,33)34)19-40-15-13-39(2)14-16-40/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H,35,41)(H2,37,38,42)
InChIKeyZKPWHRHZOZOKIS-UHFFFAOYSA-N
XLogP5.52
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide
CID 171481593
N-methyl-4-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 142963034
4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 175541914
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide
CID 171351154
1-[5-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 166090611
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923
4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919817
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998
7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 59596404
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
CID 166962983
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide (CID 171481562) is N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c3c2CCCC3)ccn1.
What is the InChIKey of N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide?
The InChIKey is ZKPWHRHZOZOKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-35-29(41)27-18-22(11-12-36-27)43-28-10-9-26(23-5-3-4-6-24(23)28)38-30(42)37-21-8-7-20(25(17-21)31(32,33)34)19-40-15-13-39(2)14-16-40/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H,35,41)(H2,37,38,42).
What are the key properties of N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide has a molecular weight of 596.65 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 171481562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).