N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide

C38H32F3N7O4 — CID 66675726

IUPACN-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(Oc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C38H32F3N7O4/c1-22-31(44-23(2)33(22)36(51)47-14-16-48(17-15-47)37-42-12-5-13-43-37)21-30-29-11-10-28(20-32(29)46-35(30)50)52-27-9-4-8-26(19-27)45-34(49)24-6-3-7-25(18-24)38(39,40)41/h3-13,18-21,44H,14-17H2,1-2H3,(H,45,49)(H,46,50)/b30-21-
InChIKeyUSTSBLMSIBANDZ-OFWBYEQRSA-N
MW707.71 g/mol
LogP6.94
Rot. Bonds7

About N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66675726) has the molecular formula C38H32F3N7O4 and a molecular weight of 707.71 g/mol. Its IUPAC name is N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID66675726
Molecular FormulaC38H32F3N7O4
Molecular Weight707.71 g/mol
Exact Mass707.25
IUPAC NameN-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(Oc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C38H32F3N7O4/c1-22-31(44-23(2)33(22)36(51)47-14-16-48(17-15-47)37-42-12-5-13-43-37)21-30-29-11-10-28(20-32(29)46-35(30)50)52-27-9-4-8-26(19-27)45-34(49)24-6-3-7-25(18-24)38(39,40)41/h3-13,18-21,44H,14-17H2,1-2H3,(H,45,49)(H,46,50)/b30-21-
InChIKeyUSTSBLMSIBANDZ-OFWBYEQRSA-N
XLogP6.94
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.71
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 66675726) is N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1[nH]c(/C=C2\C(=O)Nc3cc(Oc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is USTSBLMSIBANDZ-OFWBYEQRSA-N. The full InChI is InChI=1S/C38H32F3N7O4/c1-22-31(44-23(2)33(22)36(51)47-14-16-48(17-15-47)37-42-12-5-13-43-37)21-30-29-11-10-28(20-32(29)46-35(30)50)52-27-9-4-8-26(19-27)45-34(49)24-6-3-7-25(18-24)38(39,40)41/h3-13,18-21,44H,14-17H2,1-2H3,(H,45,49)(H,46,50)/b30-21-.
What are the key properties of N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 707.71 g/mol, XLogP of 6.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3Z)-3-[[3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66675726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).