N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide

C32H30F2N8O2S — CID 136938363

IUPACN-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C32H30F2N8O2S/c1-45(43,44)37-16-19-11-21(14-23(33)13-19)29-30-26(7-8-36-29)38-32(39-30)31-27-25(40-41-31)6-5-24(28(27)34)22-12-20(15-35-17-22)18-42-9-3-2-4-10-42/h5-8,11-15,17,37H,2-4,9-10,16,18H2,1H3,(H,38,39)(H,40,41)
InChIKeyQSWUOAFBLUVOIR-UHFFFAOYSA-N
MW628.71 g/mol
LogP5.54
Rot. Bonds8

About N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136938363) has the molecular formula C32H30F2N8O2S and a molecular weight of 628.71 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID136938363
Molecular FormulaC32H30F2N8O2S
Molecular Weight628.71 g/mol
Exact Mass628.22
IUPAC NameN-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C32H30F2N8O2S/c1-45(43,44)37-16-19-11-21(14-23(33)13-19)29-30-26(7-8-36-29)38-32(39-30)31-27-25(40-41-31)6-5-24(28(27)34)22-12-20(15-35-17-22)18-42-9-3-2-4-10-42/h5-8,11-15,17,37H,2-4,9-10,16,18H2,1H3,(H,38,39)(H,40,41)
InChIKeyQSWUOAFBLUVOIR-UHFFFAOYSA-N
XLogP5.54
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 136938363) is N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is QSWUOAFBLUVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N8O2S/c1-45(43,44)37-16-19-11-21(14-23(33)13-19)29-30-26(7-8-36-29)38-32(39-30)31-27-25(40-41-31)6-5-24(28(27)34)22-12-20(15-35-17-22)18-42-9-3-2-4-10-42/h5-8,11-15,17,37H,2-4,9-10,16,18H2,1H3,(H,38,39)(H,40,41).
What are the key properties of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 628.71 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136938363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).