N-[6-(2,4-difluoro-5-methoxyphenyl)-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

C32H35F3N6O3 — CID 170282409

IUPACN-[6-(2,4-difluoro-5-methoxyphenyl)-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
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3cc(OC)c(F)cc3F)nc2N(C=O)c2c(C)ccnc2C(C)C)C(C)C1
InChIInChI=1S/C32H35F3N6O3/c1-8-27(43)39-11-12-40(20(5)16-39)31(36-6)22-13-25(35)29(21-14-26(44-7)24(34)15-23(21)33)38-32(22)41(17-42)30-19(4)9-10-37-28(30)18(2)3/h8-10,13-15,17-18,20H,1,11-12,16H2,2-7H3/b36-31-
InChIKeyLGITXPOUXBEGOK-WWIWEHRJSA-N
MW608.67 g/mol
LogP5.39
Rot. Bonds8

About N-[6-(2,4-difluoro-5-methoxyphenyl)-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

N-[6-(2,4-difluoro-5-methoxyphenyl)-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 (PubChem CID 170282409) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[6-(2,4-difluoro-5-methoxyphenyl)-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.

Molecular Properties

Compound NameN-[6-(2,4-difluoro-5-methoxyphenyl)-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
PubChem CID170282409
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC NameN-[6-(2,4-difluoro-5-methoxyphenyl)-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
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3cc(OC)c(F)cc3F)nc2N(C=O)c2c(C)ccnc2C(C)C)C(C)C1
InChIInChI=1S/C32H35F3N6O3/c1-8-27(43)39-11-12-40(20(5)16-39)31(36-6)22-13-25(35)29(21-14-26(44-7)24(34)15-23(21)33)38-32(22)41(17-42)30-19(4)9-10-37-28(30)18(2)3/h8-10,13-15,17-18,20H,1,11-12,16H2,2-7H3/b36-31-
InChIKeyLGITXPOUXBEGOK-WWIWEHRJSA-N
XLogP5.39
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170280490
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-[5-chloro-6-(3-fluoro-4-pyridinyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide
CID 170282104
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
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
N-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(4-methylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170286957
N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
CID 170281993
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
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
(3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal
CID 142543008

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,4-difluoro-5-methoxyphenyl)-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?
The IUPAC name of N-[6-(2,4-difluoro-5-methoxyphenyl)-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 170282409) is N-[6-(2,4-difluoro-5-methoxyphenyl)-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.
What is the SMILES notation for N-[6-(2,4-difluoro-5-methoxyphenyl)-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?
The canonical SMILES for N-[6-(2,4-difluoro-5-methoxyphenyl)-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 is C=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3cc(OC)c(F)cc3F)nc2N(C=O)c2c(C)ccnc2C(C)C)C(C)C1.
What is the InChIKey of N-[6-(2,4-difluoro-5-methoxyphenyl)-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?
The InChIKey is LGITXPOUXBEGOK-WWIWEHRJSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-8-27(43)39-11-12-40(20(5)16-39)31(36-6)22-13-25(35)29(21-14-26(44-7)24(34)15-23(21)33)38-32(22)41(17-42)30-19(4)9-10-37-28(30)18(2)3/h8-10,13-15,17-18,20H,1,11-12,16H2,2-7H3/b36-31-.
What are the key properties of N-[6-(2,4-difluoro-5-methoxyphenyl)-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?
N-[6-(2,4-difluoro-5-methoxyphenyl)-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 has a molecular weight of 608.67 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,4-difluoro-5-methoxyphenyl)-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 is sourced from PubChem (CID 170282409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).