N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide

C22H21F4N5O3 — CID 143515388

IUPACN-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3c(NC=O)cc(F)cc32)c(C(F)(F)F)c1NC(=O)N1CCCCC1
InChIInChI=1S/C22H21F4N5O3/c1-11-18(30-21(34)31-5-3-2-4-6-31)17(22(24,25)26)15(28-11)9-14-13-7-12(23)8-16(27-10-32)19(13)29-20(14)33/h7-10,28H,2-6H2,1H3,(H,27,32)(H,29,33)(H,30,34)/b14-9-
InChIKeyFNOKOFHFZLBIGB-ZROIWOOFSA-N
MW479.43 g/mol
LogP4.56
Rot. Bonds4

About N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide

N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide (PubChem CID 143515388) has the molecular formula C22H21F4N5O3 and a molecular weight of 479.43 g/mol. Its IUPAC name is N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
PubChem CID143515388
Molecular FormulaC22H21F4N5O3
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC NameN-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3c(NC=O)cc(F)cc32)c(C(F)(F)F)c1NC(=O)N1CCCCC1
InChIInChI=1S/C22H21F4N5O3/c1-11-18(30-21(34)31-5-3-2-4-6-31)17(22(24,25)26)15(28-11)9-14-13-7-12(23)8-16(27-10-32)19(13)29-20(14)33/h7-10,28H,2-6H2,1H3,(H,27,32)(H,29,33)(H,30,34)/b14-9-
InChIKeyFNOKOFHFZLBIGB-ZROIWOOFSA-N
XLogP4.56
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3Z)-5-fluoro-3-[[5-methyl-4-(4-piperidin-1-ylpiperidine-1-carbonyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide
CID 143515257
N-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide
CID 24897317
1-[5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 24900328
N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide
CID 86640168
(3Z)-5-fluoro-3-[[4-[4-hydroxy-4-(piperidin-1-ylmethyl)azepane-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 143515259
N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide;N-[(3Z)-5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-2-hydroxyacetamide;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-[2-oxo-5-(2-oxopropyl)-1H-indol-3-ylidene]methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
CID 160924581
N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 54759606
N-(3,5-dihydroxy-7-oxo-7-piperidin-1-ylheptyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 11214663
N-[(3E)-3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-7-yl]acetamide
CID 66607958
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 73171800
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 10225366
(3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 10181494

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide (CID 143515388) is N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3c(NC=O)cc(F)cc32)c(C(F)(F)F)c1NC(=O)N1CCCCC1.
What is the InChIKey of N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide?
The InChIKey is FNOKOFHFZLBIGB-ZROIWOOFSA-N. The full InChI is InChI=1S/C22H21F4N5O3/c1-11-18(30-21(34)31-5-3-2-4-6-31)17(22(24,25)26)15(28-11)9-14-13-7-12(23)8-16(27-10-32)19(13)29-20(14)33/h7-10,28H,2-6H2,1H3,(H,27,32)(H,29,33)(H,30,34)/b14-9-.
What are the key properties of N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide?
N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide has a molecular weight of 479.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-(5-fluoro-7-formamido-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrrol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 143515388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).