N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide

C29H31F4N5O3 — CID 129274759

IUPACN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide
SMILESCNC1CC(C)CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4F)nc3)ccc2OC(F)(F)F)C1
InChIInChI=1S/C29H31F4N5O3/c1-18-11-12-38(16-21(13-18)34-2)17-27(39)37-25-14-19(7-10-26(25)41-29(31,32)33)28(40)36-20-8-9-24(35-15-20)22-5-3-4-6-23(22)30/h3-10,14-15,18,21,34H,11-13,16-17H2,1-2H3,(H,36,40)(H,37,39)
InChIKeyJLPPOMVRIWKDES-UHFFFAOYSA-N
MW573.59 g/mol
LogP5.30
Rot. Bonds8

About N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide

N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide (PubChem CID 129274759) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide
PubChem CID129274759
Molecular FormulaC29H31F4N5O3
Molecular Weight573.59 g/mol
Exact Mass573.24
IUPAC NameN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide
SMILESCNC1CC(C)CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4F)nc3)ccc2OC(F)(F)F)C1
InChIInChI=1S/C29H31F4N5O3/c1-18-11-12-38(16-21(13-18)34-2)17-27(39)37-25-14-19(7-10-26(25)41-29(31,32)33)28(40)36-20-8-9-24(35-15-20)22-5-3-4-6-23(22)30/h3-10,14-15,18,21,34H,11-13,16-17H2,1-2H3,(H,36,40)(H,37,39)
InChIKeyJLPPOMVRIWKDES-UHFFFAOYSA-N
XLogP5.30
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
CID 90459684
1-N-[6-(2-fluorophenyl)-3-pyridinyl]-3-N-pyridin-4-yl-4-(trifluoromethoxy)benzene-1,3-dicarboxamide
CID 122480415
N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 118390259
N-[5-[2-[6-(2-fluorophenyl)-3-pyridinyl]acetyl]-2-methoxyphenyl]-2-morpholin-4-ylacetamide
CID 148797037
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484
N-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385278
N-[5-(3-fluorophenyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385301
N-[5-(3-methylphenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 118385276
6-(4-fluorophenyl)-N-[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyridine-3-carboxamide
CID 90464932
N-(2-fluorophenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119919928
N-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 118385748
N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385317

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide (CID 129274759) is N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide is CNC1CC(C)CCN(CC(=O)Nc2cc(C(=O)Nc3ccc(-c4ccccc4F)nc3)ccc2OC(F)(F)F)C1.
What is the InChIKey of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide?
The InChIKey is JLPPOMVRIWKDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-18-11-12-38(16-21(13-18)34-2)17-27(39)37-25-14-19(7-10-26(25)41-29(31,32)33)28(40)36-20-8-9-24(35-15-20)22-5-3-4-6-23(22)30/h3-10,14-15,18,21,34H,11-13,16-17H2,1-2H3,(H,36,40)(H,37,39).
What are the key properties of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide?
N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 573.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 129274759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).