N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C32H33FN6O2S — CID 44512319

IUPACN-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4)cn(C)c3=O)nn2)CC1
InChIInChI=1S/C32H33FN6O2S/c1-38-11-9-18(10-12-38)25-7-8-29(37-36-25)34-27-15-22(17-39(2)32(27)41)19-5-6-24(33)26(14-19)35-31(40)28-16-23-20-3-4-21(13-20)30(23)42-28/h5-8,14-18,20-21H,3-4,9-13H2,1-2H3,(H,34,37)(H,35,40)
InChIKeyPEXNMDFXAHHCHZ-UHFFFAOYSA-N
MW584.72 g/mol
LogP6.21
Rot. Bonds6

About N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44512319) has the molecular formula C32H33FN6O2S and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
PubChem CID44512319
Molecular FormulaC32H33FN6O2S
Molecular Weight584.72 g/mol
Exact Mass584.24
IUPAC NameN-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4)cn(C)c3=O)nn2)CC1
InChIInChI=1S/C32H33FN6O2S/c1-38-11-9-18(10-12-38)25-7-8-29(37-36-25)34-27-15-22(17-39(2)32(27)41)19-5-6-24(33)26(14-19)35-31(40)28-16-23-20-3-4-21(13-20)30(23)42-28/h5-8,14-18,20-21H,3-4,9-13H2,1-2H3,(H,34,37)(H,35,40)
InChIKeyPEXNMDFXAHHCHZ-UHFFFAOYSA-N
XLogP6.21
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide with MolForge

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Related Compounds

N-[5-fluoro-6-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511429
N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511494
N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511495
N-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2,4-difluorophenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511895
N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44512020
N-[3-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44512077
N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44512078
N-[2,6-difluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44512135
N-[2,6-difluoro-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44512378
N-[6-fluoro-2-methyl-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44512379
N-[3-fluoro-6-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44512381
10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
CID 58044033

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The IUPAC name of N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44512319) is N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is CN1CCC(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4)cn(C)c3=O)nn2)CC1.
What is the InChIKey of N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The InChIKey is PEXNMDFXAHHCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2S/c1-38-11-9-18(10-12-38)25-7-8-29(37-36-25)34-27-15-22(17-39(2)32(27)41)19-5-6-24(33)26(14-19)35-31(40)28-16-23-20-3-4-21(13-20)30(23)42-28/h5-8,14-18,20-21H,3-4,9-13H2,1-2H3,(H,34,37)(H,35,40).
What are the key properties of N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44512319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).