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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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).