N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide

C30H31ClFN5O3 — CID 142482437

IUPACN-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(Cl)c(-c3c(O)cccc3F)nc2N(C=O)c2ccccc2C(C)C)CC1
InChIInChI=1S/C30H31ClFN5O3/c1-5-26(40)35-13-15-36(16-14-35)29(33-4)21-17-22(31)28(27-23(32)10-8-12-25(27)39)34-30(21)37(18-38)24-11-7-6-9-20(24)19(2)3/h5-12,17-19,39H,1,13-16H2,2-4H3/b33-29-
InChIKeyUKIWNWQDLGFGRQ-IYOYZZHUSA-N
MW564.06 g/mol
LogP5.37
Rot. Bonds7

About N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide

N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide (PubChem CID 142482437) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 g/mol. Its IUPAC name is N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide.

Molecular Properties

Compound NameN-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide
PubChem CID142482437
Molecular FormulaC30H31ClFN5O3
Molecular Weight564.06 g/mol
Exact Mass563.21
IUPAC NameN-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cc(Cl)c(-c3c(O)cccc3F)nc2N(C=O)c2ccccc2C(C)C)CC1
InChIInChI=1S/C30H31ClFN5O3/c1-5-26(40)35-13-15-36(16-14-35)29(33-4)21-17-22(31)28(27-23(32)10-8-12-25(27)39)34-30(21)37(18-38)24-11-7-6-9-20(24)19(2)3/h5-12,17-19,39H,1,13-16H2,2-4H3/b33-29-
InChIKeyUKIWNWQDLGFGRQ-IYOYZZHUSA-N
XLogP5.37
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide?
The IUPAC name of N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide (CID 142482437) is N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide.
What is the SMILES notation for N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide?
The canonical SMILES for N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide is C=CC(=O)N1CCN(/C(=N\C)c2cc(Cl)c(-c3c(O)cccc3F)nc2N(C=O)c2ccccc2C(C)C)CC1.
What is the InChIKey of N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide?
The InChIKey is UKIWNWQDLGFGRQ-IYOYZZHUSA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c1-5-26(40)35-13-15-36(16-14-35)29(33-4)21-17-22(31)28(27-23(32)10-8-12-25(27)39)34-30(21)37(18-38)24-11-7-6-9-20(24)19(2)3/h5-12,17-19,39H,1,13-16H2,2-4H3/b33-29-.
What are the key properties of N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide?
N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide has a molecular weight of 564.06 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3-[N-methyl-C-(4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide is sourced from PubChem (CID 142482437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).