N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C33H31F2N5O2S — CID 71097842

IUPACN-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCN(C)C1CCC(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
InChIInChI=1S/C33H31F2N5O2S/c1-39(2)25-9-4-20(5-10-25)30-19-29-31(43-30)22(13-15-36-29)17-21-3-8-24(18-28(21)35)38-32(41)27-14-16-37-40(33(27)42)26-11-6-23(34)7-12-26/h3,6-8,11-16,18-20,25H,4-5,9-10,17H2,1-2H3,(H,38,41)
InChIKeyRCPGNKVUOUZXDL-UHFFFAOYSA-N
MW599.71 g/mol
LogP6.55
Rot. Bonds7

About N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 71097842) has the molecular formula C33H31F2N5O2S and a molecular weight of 599.71 g/mol. Its IUPAC name is N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID71097842
Molecular FormulaC33H31F2N5O2S
Molecular Weight599.71 g/mol
Exact Mass599.22
IUPAC NameN-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCN(C)C1CCC(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
InChIInChI=1S/C33H31F2N5O2S/c1-39(2)25-9-4-20(5-10-25)30-19-29-31(43-30)22(13-15-36-29)17-21-3-8-24(18-28(21)35)38-32(41)27-14-16-37-40(33(27)42)26-11-6-23(34)7-12-26/h3,6-8,11-16,18-20,25H,4-5,9-10,17H2,1-2H3,(H,38,41)
InChIKeyRCPGNKVUOUZXDL-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 N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 71097842) is N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CN(C)C1CCC(c2cc3nccc(Cc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1.
What is the InChIKey of N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is RCPGNKVUOUZXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O2S/c1-39(2)25-9-4-20(5-10-25)30-19-29-31(43-30)22(13-15-36-29)17-21-3-8-24(18-28(21)35)38-32(41)27-14-16-37-40(33(27)42)26-11-6-23(34)7-12-26/h3,6-8,11-16,18-20,25H,4-5,9-10,17H2,1-2H3,(H,38,41).
What are the key properties of N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-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 N-[4-[[2-[4-(dimethylamino)cyclohexyl]thieno[3,2-b]pyridin-7-yl]methyl]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 71097842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).