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

C38H30FN9OS — CID 171496374

IUPACN-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
SMILESN#Cc1nc2c(C(=O)NC3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)CC3)cc(F)cc2s1
InChIInChI=1S/C38H30FN9OS/c39-25-19-29(34-32(20-25)50-33(21-40)46-34)38(49)43-26-14-17-47(18-15-26)22-23-8-10-27(11-9-23)48-36(28-7-4-16-42-35(28)41)45-31-13-12-30(44-37(31)48)24-5-2-1-3-6-24/h1-13,16,19-20,26H,14-15,17-18,22H2,(H2,41,42)(H,43,49)
InChIKeyZEUNYXYRRSRCAO-UHFFFAOYSA-N
MW679.79 g/mol
LogP6.75
Rot. Bonds7

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

N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide (PubChem CID 171496374) has the molecular formula C38H30FN9OS and a molecular weight of 679.79 g/mol. Its IUPAC name is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
PubChem CID171496374
Molecular FormulaC38H30FN9OS
Molecular Weight679.79 g/mol
Exact Mass679.23
IUPAC NameN-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
SMILESN#Cc1nc2c(C(=O)NC3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)CC3)cc(F)cc2s1
InChIInChI=1S/C38H30FN9OS/c39-25-19-29(34-32(20-25)50-33(21-40)46-34)38(49)43-26-14-17-47(18-15-26)22-23-8-10-27(11-9-23)48-36(28-7-4-16-42-35(28)41)45-31-13-12-30(44-37(31)48)24-5-2-1-3-6-24/h1-13,16,19-20,26H,14-15,17-18,22H2,(H2,41,42)(H,43,49)
InChIKeyZEUNYXYRRSRCAO-UHFFFAOYSA-N
XLogP6.75
TPSA138.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide (CID 171496374) is N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide is N#Cc1nc2c(C(=O)NC3CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)CC3)cc(F)cc2s1.
What is the InChIKey of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?
The InChIKey is ZEUNYXYRRSRCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30FN9OS/c39-25-19-29(34-32(20-25)50-33(21-40)46-34)38(49)43-26-14-17-47(18-15-26)22-23-8-10-27(11-9-23)48-36(28-7-4-16-42-35(28)41)45-31-13-12-30(44-37(31)48)24-5-2-1-3-6-24/h1-13,16,19-20,26H,14-15,17-18,22H2,(H2,41,42)(H,43,49).
What are the key properties of N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?
N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide has a molecular weight of 679.79 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 171496374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).