sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate

C20H24FN4NaO3 — CID 169446654

IUPACsodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate
SMILESCc1[nH]c(/C=C(\C(=O)[O-])c2cc(F)ccc2N)c(C)c1C(=O)NCCN(C)C.[Na+]
InChIInChI=1S/C20H25FN4O3.Na/c1-11-17(24-12(2)18(11)19(26)23-7-8-25(3)4)10-15(20(27)28)14-9-13(21)5-6-16(14)22;/h5-6,9-10,24H,7-8,22H2,1-4H3,(H,23,26)(H,27,28);/q;+1/p-1/b15-10-;
InChIKeyCGYZRFOLVBZNRK-AZJSCORLSA-M
MW410.43 g/mol
LogP-2.06
Rot. Bonds7

About sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate

sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate (PubChem CID 169446654) has the molecular formula C20H24FN4NaO3 and a molecular weight of 410.43 g/mol. Its IUPAC name is sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namesodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate
PubChem CID169446654
Molecular FormulaC20H24FN4NaO3
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Namesodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate
SMILESCc1[nH]c(/C=C(\C(=O)[O-])c2cc(F)ccc2N)c(C)c1C(=O)NCCN(C)C.[Na+]
InChIInChI=1S/C20H25FN4O3.Na/c1-11-17(24-12(2)18(11)19(26)23-7-8-25(3)4)10-15(20(27)28)14-9-13(21)5-6-16(14)22;/h5-6,9-10,24H,7-8,22H2,1-4H3,(H,23,26)(H,27,28);/q;+1/p-1/b15-10-;
InChIKeyCGYZRFOLVBZNRK-AZJSCORLSA-M
XLogP-2.06
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 5-2.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 54380946
N-[2-(dimethylamino)ethyl]-5-[[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 139993770
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
(E)-but-2-enedioate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 131734273
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid
CID 156809688
N-[2-(dimethylamino)ethyl]-2,3,6-trimethylbenzamide
CID 171383887
2-chloro-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 6465941
5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 77141421
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 87930192
N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 11992468
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate?
The IUPAC name of sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate (CID 169446654) is sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate is Cc1[nH]c(/C=C(\C(=O)[O-])c2cc(F)ccc2N)c(C)c1C(=O)NCCN(C)C.[Na+].
What is the InChIKey of sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate?
The InChIKey is CGYZRFOLVBZNRK-AZJSCORLSA-M. The full InChI is InChI=1S/C20H25FN4O3.Na/c1-11-17(24-12(2)18(11)19(26)23-7-8-25(3)4)10-15(20(27)28)14-9-13(21)5-6-16(14)22;/h5-6,9-10,24H,7-8,22H2,1-4H3,(H,23,26)(H,27,28);/q;+1/p-1/b15-10-;.
What are the key properties of sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate?
sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate has a molecular weight of 410.43 g/mol, XLogP of -2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 169446654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).