N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide

C33H35FN6O2S — CID 44511901

IUPACN-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC5CCC6C5)c4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C33H35FN6O2S/c1-38-9-11-40(12-10-38)24-6-8-31(35-18-24)36-28-16-23(19-39(2)33(28)42)21-5-7-26(34)27(15-21)37-32(41)30-17-25-22-4-3-20(13-22)14-29(25)43-30/h5-8,15-20,22H,3-4,9-14H2,1-2H3,(H,35,36)(H,37,41)
InChIKeyBVOLKNUVAJCKLJ-UHFFFAOYSA-N
MW598.75 g/mol
LogP5.84
Rot. Bonds6

About N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide

N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide (PubChem CID 44511901) has the molecular formula C33H35FN6O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide
PubChem CID44511901
Molecular FormulaC33H35FN6O2S
Molecular Weight598.75 g/mol
Exact Mass598.25
IUPAC NameN-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC5CCC6C5)c4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C33H35FN6O2S/c1-38-9-11-40(12-10-38)24-6-8-31(35-18-24)36-28-16-23(19-39(2)33(28)42)21-5-7-26(34)27(15-21)37-32(41)30-17-25-22-4-3-20(13-22)14-29(25)43-30/h5-8,15-20,22H,3-4,9-14H2,1-2H3,(H,35,36)(H,37,41)
InChIKeyBVOLKNUVAJCKLJ-UHFFFAOYSA-N
XLogP5.84
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide?
The IUPAC name of N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide (CID 44511901) is N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide is CN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC5CCC6C5)c4)cn(C)c3=O)nc2)CC1.
What is the InChIKey of N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide?
The InChIKey is BVOLKNUVAJCKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O2S/c1-38-9-11-40(12-10-38)24-6-8-31(35-18-24)36-28-16-23(19-39(2)33(28)42)21-5-7-26(34)27(15-21)37-32(41)30-17-25-22-4-3-20(13-22)14-29(25)43-30/h5-8,15-20,22H,3-4,9-14H2,1-2H3,(H,35,36)(H,37,41).
What are the key properties of N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide?
N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide has a molecular weight of 598.75 g/mol, XLogP of 5.84, 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-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide is sourced from PubChem (CID 44511901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).