N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide

C31H37F2N7O2 — CID 170281416

IUPACN-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide
SMILESC=CCCN(/C(=N\C)c1cc(F)c(-c2cc(N)ccc2F)nc1N(C=O)c1c(C)ccnc1C(C)C)C(C)CNC=O
InChIInChI=1S/C31H37F2N7O2/c1-7-8-13-39(21(5)16-36-17-41)30(35-6)24-15-26(33)28(23-14-22(34)9-10-25(23)32)38-31(24)40(18-42)29-20(4)11-12-37-27(29)19(2)3/h7,9-12,14-15,17-19,21H,1,8,13,16,34H2,2-6H3,(H,36,41)/b35-30-
InChIKeyBCYFWAUWZOWPRR-GXVXDJONSA-N
MW577.68 g/mol
LogP5.12
Rot. Bonds13

About N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide

N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide (PubChem CID 170281416) has the molecular formula C31H37F2N7O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide.

Molecular Properties

Compound NameN-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide
PubChem CID170281416
Molecular FormulaC31H37F2N7O2
Molecular Weight577.68 g/mol
Exact Mass577.30
IUPAC NameN-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide
SMILESC=CCCN(/C(=N\C)c1cc(F)c(-c2cc(N)ccc2F)nc1N(C=O)c1c(C)ccnc1C(C)C)C(C)CNC=O
InChIInChI=1S/C31H37F2N7O2/c1-7-8-13-39(21(5)16-36-17-41)30(35-6)24-15-26(33)28(23-14-22(34)9-10-25(23)32)38-31(24)40(18-42)29-20(4)11-12-37-27(29)19(2)3/h7,9-12,14-15,17-19,21H,1,8,13,16,34H2,2-6H3,(H,36,41)/b35-30-
InChIKeyBCYFWAUWZOWPRR-GXVXDJONSA-N
XLogP5.12
TPSA116.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide with MolForge

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Related Compounds

N-[2-[but-3-enyl-[C-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-[formyl-[4-(1-methylcyclopropyl)pyrimidin-5-yl]amino]-3-pyridinyl]-N-methylcarbonimidoyl]amino]propyl]formamide
CID 170280268
N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282422
N-[6-(2-amino-6-fluorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282455
N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
CID 170281966
N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide
CID 170283399
6-chloro-5-fluoro-2-[formyl-(4-phosphanyl-2-propan-2-yl-3-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 170125435
5-fluoro-2-[formyl-(4-methyl-2-propylsulfanyl-3-pyridinyl)amino]-N,6-dimethylpyridine-3-carboxamide
CID 170125715
N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide
CID 166891426
N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-N-[2-propan-2-yl-4-(trifluoromethyl)-3-pyridinyl]formamide
CID 170281406
1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea
CID 166057722
15-(5-amino-2-chlorophenyl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 166055992
1-[(2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 167152657

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide?
The IUPAC name of N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide (CID 170281416) is N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide.
What is the SMILES notation for N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide?
The canonical SMILES for N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide is C=CCCN(/C(=N\C)c1cc(F)c(-c2cc(N)ccc2F)nc1N(C=O)c1c(C)ccnc1C(C)C)C(C)CNC=O.
What is the InChIKey of N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide?
The InChIKey is BCYFWAUWZOWPRR-GXVXDJONSA-N. The full InChI is InChI=1S/C31H37F2N7O2/c1-7-8-13-39(21(5)16-36-17-41)30(35-6)24-15-26(33)28(23-14-22(34)9-10-25(23)32)38-31(24)40(18-42)29-20(4)11-12-37-27(29)19(2)3/h7,9-12,14-15,17-19,21H,1,8,13,16,34H2,2-6H3,(H,36,41)/b35-30-.
What are the key properties of N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide?
N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide has a molecular weight of 577.68 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-[6-(5-amino-2-fluorophenyl)-5-fluoro-2-[formyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-methylcarbonimidoyl]-but-3-enylamino]propyl]formamide is sourced from PubChem (CID 170281416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).