5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide

C29H29ClFN5O3 — CID 59292820

IUPAC5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3ncccc23)c1F
InChIInChI=1S/C29H29ClFN5O3/c1-35-11-13-36(14-12-35)17-18-6-9-24(33-16-18)34-29(37)21-8-7-19(20-5-4-10-32-28(20)21)25-26(30)22(38-2)15-23(39-3)27(25)31/h4-10,15-16H,11-14,17H2,1-3H3,(H,33,34,37)
InChIKeyUCAVVCJHHRIZEP-UHFFFAOYSA-N
MW550.03 g/mol
LogP5.11
Rot. Bonds7

About 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide

5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide (PubChem CID 59292820) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide
PubChem CID59292820
Molecular FormulaC29H29ClFN5O3
Molecular Weight550.03 g/mol
Exact Mass549.19
IUPAC Name5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3ncccc23)c1F
InChIInChI=1S/C29H29ClFN5O3/c1-35-11-13-36(14-12-35)17-18-6-9-24(33-16-18)34-29(37)21-8-7-19(20-5-4-10-32-28(20)21)25-26(30)22(38-2)15-23(39-3)27(25)31/h4-10,15-16H,11-14,17H2,1-3H3,(H,33,34,37)
InChIKeyUCAVVCJHHRIZEP-UHFFFAOYSA-N
XLogP5.11
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide?
The IUPAC name of 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide (CID 59292820) is 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide.
What is the SMILES notation for 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide?
The canonical SMILES for 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide is COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3ncccc23)c1F.
What is the InChIKey of 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide?
The InChIKey is UCAVVCJHHRIZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-35-11-13-36(14-12-35)17-18-6-9-24(33-16-18)34-29(37)21-8-7-19(20-5-4-10-32-28(20)21)25-26(30)22(38-2)15-23(39-3)27(25)31/h4-10,15-16H,11-14,17H2,1-3H3,(H,33,34,37).
What are the key properties of 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide?
5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide has a molecular weight of 550.03 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-8-carboxamide is sourced from PubChem (CID 59292820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).