N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide

C31H30FN7O3 — CID 67279776

IUPACN-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(NCCNC(=O)c3c(C)[nH]c(C=C4C(=O)Nc5ccc(F)cc54)c3C)nc2)c(N)c1
InChIInChI=1S/C31H30FN7O3/c1-16-4-7-25(23(33)12-16)39-29(40)19-5-9-27(36-15-19)34-10-11-35-31(42)28-17(2)26(37-18(28)3)14-22-21-13-20(32)6-8-24(21)38-30(22)41/h4-9,12-15,37H,10-11,33H2,1-3H3,(H,34,36)(H,35,42)(H,38,41)(H,39,40)
InChIKeyPDPLGOXMBPQHRJ-UHFFFAOYSA-N
MW567.63 g/mol
LogP4.64
Rot. Bonds8

About N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide

N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide (PubChem CID 67279776) has the molecular formula C31H30FN7O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide
PubChem CID67279776
Molecular FormulaC31H30FN7O3
Molecular Weight567.63 g/mol
Exact Mass567.24
IUPAC NameN-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(NCCNC(=O)c3c(C)[nH]c(C=C4C(=O)Nc5ccc(F)cc54)c3C)nc2)c(N)c1
InChIInChI=1S/C31H30FN7O3/c1-16-4-7-25(23(33)12-16)39-29(40)19-5-9-27(36-15-19)34-10-11-35-31(42)28-17(2)26(37-18(28)3)14-22-21-13-20(32)6-8-24(21)38-30(22)41/h4-9,12-15,37H,10-11,33H2,1-3H3,(H,34,36)(H,35,42)(H,38,41)(H,39,40)
InChIKeyPDPLGOXMBPQHRJ-UHFFFAOYSA-N
XLogP4.64
TPSA154.03 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 54.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide with MolForge

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Related Compounds

N-(2-aminophenyl)-6-[4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]butylamino]pyridine-3-carboxamide
CID 44511330
N-(3-amino-3-oxopropyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 71035266
N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 68848126
hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate
CID 91494445
N-(2-amino-5-bromophenyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 24998596
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109
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
(2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 11992287
2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid
CID 68843585
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-pyridin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 131723910
N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 58773258
methyl (2S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropanoate
CID 58773270

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide?
The IUPAC name of N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide (CID 67279776) is N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide?
The canonical SMILES for N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(NCCNC(=O)c3c(C)[nH]c(C=C4C(=O)Nc5ccc(F)cc54)c3C)nc2)c(N)c1.
What is the InChIKey of N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide?
The InChIKey is PDPLGOXMBPQHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3/c1-16-4-7-25(23(33)12-16)39-29(40)19-5-9-27(36-15-19)34-10-11-35-31(42)28-17(2)26(37-18(28)3)14-22-21-13-20(32)6-8-24(21)38-30(22)41/h4-9,12-15,37H,10-11,33H2,1-3H3,(H,34,36)(H,35,42)(H,38,41)(H,39,40).
What are the key properties of N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide?
N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide has a molecular weight of 567.63 g/mol, XLogP of 4.64, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methylphenyl)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67279776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).