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

C32H32F2N6O2S — CID 44512135

IUPACN-[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
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4F)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C32H32F2N6O2S/c1-38-9-11-40(12-10-38)21-5-8-27(35-16-21)36-25-14-20(17-39(2)32(25)42)22-6-7-24(33)29(28(22)34)37-31(41)26-15-23-18-3-4-19(13-18)30(23)43-26/h5-8,14-19H,3-4,9-13H2,1-2H3,(H,35,36)(H,37,41)
InChIKeySRFQOAYWSDQXTA-UHFFFAOYSA-N
MW602.71 g/mol
LogP5.90
Rot. Bonds6

About 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

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 (PubChem CID 44512135) has the molecular formula C32H32F2N6O2S and a molecular weight of 602.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID44512135
Molecular FormulaC32H32F2N6O2S
Molecular Weight602.71 g/mol
Exact Mass602.23
IUPAC NameN-[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
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4F)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C32H32F2N6O2S/c1-38-9-11-40(12-10-38)21-5-8-27(35-16-21)36-25-14-20(17-39(2)32(25)42)22-6-7-24(33)29(28(22)34)37-31(41)26-15-23-18-3-4-19(13-18)30(23)43-26/h5-8,14-19H,3-4,9-13H2,1-2H3,(H,35,36)(H,37,41)
InChIKeySRFQOAYWSDQXTA-UHFFFAOYSA-N
XLogP5.90
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4F)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is SRFQOAYWSDQXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O2S/c1-38-9-11-40(12-10-38)21-5-8-27(35-16-21)36-25-14-20(17-39(2)32(25)42)22-6-7-24(33)29(28(22)34)37-31(41)26-15-23-18-3-4-19(13-18)30(23)43-26/h5-8,14-19H,3-4,9-13H2,1-2H3,(H,35,36)(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 602.71 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44512135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).