N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide

C34H32F4N8O2 — CID 70669357

IUPACN-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCN1CCC(Nc2ccc(Nc3ncc4cc(CNC(=O)c5cccn(Cc6ccc(C(F)(F)F)nc6)c5=O)ccc4n3)cc2F)CC1
InChIInChI=1S/C34H32F4N8O2/c1-45-13-10-24(11-14-45)42-29-8-6-25(16-27(29)35)43-33-41-19-23-15-21(4-7-28(23)44-33)17-40-31(47)26-3-2-12-46(32(26)48)20-22-5-9-30(39-18-22)34(36,37)38/h2-9,12,15-16,18-19,24,42H,10-11,13-14,17,20H2,1H3,(H,40,47)(H,41,43,44)
InChIKeyKPWCFPWWMUTSGY-UHFFFAOYSA-N
MW660.68 g/mol
LogP5.57
Rot. Bonds9

About N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide

N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 70669357) has the molecular formula C34H32F4N8O2 and a molecular weight of 660.68 g/mol. Its IUPAC name is N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID70669357
Molecular FormulaC34H32F4N8O2
Molecular Weight660.68 g/mol
Exact Mass660.26
IUPAC NameN-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCN1CCC(Nc2ccc(Nc3ncc4cc(CNC(=O)c5cccn(Cc6ccc(C(F)(F)F)nc6)c5=O)ccc4n3)cc2F)CC1
InChIInChI=1S/C34H32F4N8O2/c1-45-13-10-24(11-14-45)42-29-8-6-25(16-27(29)35)43-33-41-19-23-15-21(4-7-28(23)44-33)17-40-31(47)26-3-2-12-46(32(26)48)20-22-5-9-30(39-18-22)34(36,37)38/h2-9,12,15-16,18-19,24,42H,10-11,13-14,17,20H2,1H3,(H,40,47)(H,41,43,44)
InChIKeyKPWCFPWWMUTSGY-UHFFFAOYSA-N
XLogP5.57
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide (CID 70669357) is N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide is CN1CCC(Nc2ccc(Nc3ncc4cc(CNC(=O)c5cccn(Cc6ccc(C(F)(F)F)nc6)c5=O)ccc4n3)cc2F)CC1.
What is the InChIKey of N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is KPWCFPWWMUTSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N8O2/c1-45-13-10-24(11-14-45)42-29-8-6-25(16-27(29)35)43-33-41-19-23-15-21(4-7-28(23)44-33)17-40-31(47)26-3-2-12-46(32(26)48)20-22-5-9-30(39-18-22)34(36,37)38/h2-9,12,15-16,18-19,24,42H,10-11,13-14,17,20H2,1H3,(H,40,47)(H,41,43,44).
What are the key properties of N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 660.68 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]methyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 70669357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).