4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide

C38H32FN9O2S — CID 171599397

IUPAC4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide
SMILESNC(=O)c1nc2c(C(=O)NC3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)CC3)cc(F)cc2s1
InChIInChI=1S/C38H32FN9O2S/c39-24-19-28(32-31(20-24)51-38(46-32)34(41)49)37(50)43-25-14-17-47(18-15-25)21-22-8-10-26(11-9-22)48-35(27-7-4-16-42-33(27)40)45-30-13-12-29(44-36(30)48)23-5-2-1-3-6-23/h1-13,16,19-20,25H,14-15,17-18,21H2,(H2,40,42)(H2,41,49)(H,43,50)
InChIKeySGGHUDBVSFKEIP-UHFFFAOYSA-N
MW697.80 g/mol
LogP5.97
Rot. Bonds8

About 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide

4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide (PubChem CID 171599397) has the molecular formula C38H32FN9O2S and a molecular weight of 697.80 g/mol. Its IUPAC name is 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide
PubChem CID171599397
Molecular FormulaC38H32FN9O2S
Molecular Weight697.80 g/mol
Exact Mass697.24
IUPAC Name4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide
SMILESNC(=O)c1nc2c(C(=O)NC3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)CC3)cc(F)cc2s1
InChIInChI=1S/C38H32FN9O2S/c39-24-19-28(32-31(20-24)51-38(46-32)34(41)49)37(50)43-25-14-17-47(18-15-25)21-22-8-10-26(11-9-22)48-35(27-7-4-16-42-33(27)40)45-30-13-12-29(44-36(30)48)23-5-2-1-3-6-23/h1-13,16,19-20,25H,14-15,17-18,21H2,(H2,40,42)(H2,41,49)(H,43,50)
InChIKeySGGHUDBVSFKEIP-UHFFFAOYSA-N
XLogP5.97
TPSA157.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide (CID 171599397) is 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide is NC(=O)c1nc2c(C(=O)NC3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)CC3)cc(F)cc2s1.
What is the InChIKey of 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide?
The InChIKey is SGGHUDBVSFKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN9O2S/c39-24-19-28(32-31(20-24)51-38(46-32)34(41)49)37(50)43-25-14-17-47(18-15-25)21-22-8-10-26(11-9-22)48-35(27-7-4-16-42-33(27)40)45-30-13-12-29(44-36(30)48)23-5-2-1-3-6-23/h1-13,16,19-20,25H,14-15,17-18,21H2,(H2,40,42)(H2,41,49)(H,43,50).
What are the key properties of 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide?
4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide has a molecular weight of 697.80 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-6-fluoro-1,3-benzothiazole-2,4-dicarboxamide is sourced from PubChem (CID 171599397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).