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

C31H34F3N5O3 — CID 66721472

IUPACN-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN4CCN(C)CC4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C31H34F3N5O3/c1-35-30(41)28-18-27(7-8-36-28)42-26-6-5-21-3-4-22(15-23(21)16-26)29(40)37-25-14-20(13-24(17-25)31(32,33)34)19-39-11-9-38(2)10-12-39/h5-8,13-14,16-18,22H,3-4,9-12,15,19H2,1-2H3,(H,35,41)(H,37,40)
InChIKeyJTIZENACBHPWKU-UHFFFAOYSA-N
MW581.64 g/mol
LogP4.74
Rot. Bonds7

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

N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide (PubChem CID 66721472) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide
PubChem CID66721472
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC NameN-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN4CCN(C)CC4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C31H34F3N5O3/c1-35-30(41)28-18-27(7-8-36-28)42-26-6-5-21-3-4-22(15-23(21)16-26)29(40)37-25-14-20(13-24(17-25)31(32,33)34)19-39-11-9-38(2)10-12-39/h5-8,13-14,16-18,22H,3-4,9-12,15,19H2,1-2H3,(H,35,41)(H,37,40)
InChIKeyJTIZENACBHPWKU-UHFFFAOYSA-N
XLogP4.74
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[7-[[3-[(ethylcarbamoylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
CID 58902434
7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721701
(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721576
7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721581
7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721195
4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
CID 66721438
(2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355181
methyl N-[4-[[(7S)-7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate
CID 123961872
7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721728
tert-butyl-[[3-[[7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 66721327
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721513
(3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide
CID 69438082

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide (CID 66721472) is N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN4CCN(C)CC4)cc(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide?
The InChIKey is JTIZENACBHPWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-35-30(41)28-18-27(7-8-36-28)42-26-6-5-21-3-4-22(15-23(21)16-26)29(40)37-25-14-20(13-24(17-25)31(32,33)34)19-39-11-9-38(2)10-12-39/h5-8,13-14,16-18,22H,3-4,9-12,15,19H2,1-2H3,(H,35,41)(H,37,40).
What are the key properties of N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 66721472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).