2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide

C33H31F2N5O2S — CID 71098056

IUPAC2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide
SMILESCC(C)N1CCC(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
InChIInChI=1S/C33H31F2N5O2S/c1-20(2)39-15-11-21(12-16-39)30-19-29-31(43-30)23(9-13-36-29)17-22-3-6-25(18-28(22)35)38-32(41)27-10-14-37-40(33(27)42)26-7-4-24(34)5-8-26/h3-10,13-14,18-21H,11-12,15-17H2,1-2H3,(H,38,41)
InChIKeyRTMLDOXRAWVNFR-UHFFFAOYSA-N
MW599.71 g/mol
LogP6.55
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide

2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide (PubChem CID 71098056) has the molecular formula C33H31F2N5O2S and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide
PubChem CID71098056
Molecular FormulaC33H31F2N5O2S
Molecular Weight599.71 g/mol
Exact Mass599.22
IUPAC Name2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide
SMILESCC(C)N1CCC(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
InChIInChI=1S/C33H31F2N5O2S/c1-20(2)39-15-11-21(12-16-39)30-19-29-31(43-30)23(9-13-36-29)17-22-3-6-25(18-28(22)35)38-32(41)27-10-14-37-40(33(27)42)26-7-4-24(34)5-8-26/h3-10,13-14,18-21H,11-12,15-17H2,1-2H3,(H,38,41)
InChIKeyRTMLDOXRAWVNFR-UHFFFAOYSA-N
XLogP6.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123172228
4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123607263
N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67348506
N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 143678366
4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123364408
[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium
CID 143678264
N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol
CID 143678256
N-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67221164
N-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;dihydrochloride
CID 25253074
N-[3-fluoro-4-[[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 24876601
N-[3-fluoro-4-[[3-[[(2S)-2-(hydroxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 162678315
N-[3-fluoro-4-[[3-[[(1R)-2-(hydroxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 146432921

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide (CID 71098056) is 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide is CC(C)N1CCC(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide?
The InChIKey is RTMLDOXRAWVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O2S/c1-20(2)39-15-11-21(12-16-39)30-19-29-31(43-30)23(9-13-36-29)17-22-3-6-25(18-28(22)35)38-32(41)27-10-14-37-40(33(27)42)26-7-4-24(34)5-8-26/h3-10,13-14,18-21H,11-12,15-17H2,1-2H3,(H,38,41).
What are the key properties of 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide?
2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 71098056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).