N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C23H20F3N5O2 — CID 58155130

IUPACN-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESC=C1Oc2cc(Nc3cc(Nc4ccccc4C(=O)NC)c(C(F)(F)F)cn3)ccc2N1C
InChIInChI=1S/C23H20F3N5O2/c1-13-31(3)19-9-8-14(10-20(19)33-13)29-21-11-18(16(12-28-21)23(24,25)26)30-17-7-5-4-6-15(17)22(32)27-2/h4-12H,1H2,2-3H3,(H,27,32)(H2,28,29,30)
InChIKeyBVUIOXNPAIKVGL-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.25
Rot. Bonds5

About N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 58155130) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID58155130
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC NameN-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESC=C1Oc2cc(Nc3cc(Nc4ccccc4C(=O)NC)c(C(F)(F)F)cn3)ccc2N1C
InChIInChI=1S/C23H20F3N5O2/c1-13-31(3)19-9-8-14(10-20(19)33-13)29-21-11-18(16(12-28-21)23(24,25)26)30-17-7-5-4-6-15(17)22(32)27-2/h4-12H,1H2,2-3H3,(H,27,32)(H2,28,29,30)
InChIKeyBVUIOXNPAIKVGL-UHFFFAOYSA-N
XLogP5.25
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
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Dclk1-IN-1
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2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
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4-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218603
2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218613
5-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218614
2,4-difluoro-6-[(2-{[4-[4-(1-methylethyl)-1-piperazinyl]-2-(methyloxy)phenyl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218616
4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218617
N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632882

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 58155130) is N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is C=C1Oc2cc(Nc3cc(Nc4ccccc4C(=O)NC)c(C(F)(F)F)cn3)ccc2N1C.
What is the InChIKey of N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is BVUIOXNPAIKVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-13-31(3)19-9-8-14(10-20(19)33-13)29-21-11-18(16(12-28-21)23(24,25)26)30-17-7-5-4-6-15(17)22(32)27-2/h4-12H,1H2,2-3H3,(H,27,32)(H2,28,29,30).
What are the key properties of N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 455.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[(3-methyl-2-methylidene-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 58155130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).