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

C32H31FN8O2S — CID 137103100

IUPACN-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1
InChIInChI=1S/C32H31FN8O2S/c1-44(42,43)36-17-20-11-22(14-24(33)13-20)30-25-15-29(37-27(25)7-8-35-30)32-31-28(39-40-32)6-5-26(38-31)23-12-21(16-34-18-23)19-41-9-3-2-4-10-41/h5-8,11-16,18,36-37H,2-4,9-10,17,19H2,1H3,(H,39,40)
InChIKeyMMWOKTUHFMSHRQ-UHFFFAOYSA-N
MW610.72 g/mol
LogP5.40
Rot. Bonds8

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

N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137103100) has the molecular formula C32H31FN8O2S and a molecular weight of 610.72 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137103100
Molecular FormulaC32H31FN8O2S
Molecular Weight610.72 g/mol
Exact Mass610.23
IUPAC NameN-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1
InChIInChI=1S/C32H31FN8O2S/c1-44(42,43)36-17-20-11-22(14-24(33)13-20)30-25-15-29(37-27(25)7-8-35-30)32-31-28(39-40-32)6-5-26(38-31)23-12-21(16-34-18-23)19-41-9-3-2-4-10-41/h5-8,11-16,18,36-37H,2-4,9-10,17,19H2,1H3,(H,39,40)
InChIKeyMMWOKTUHFMSHRQ-UHFFFAOYSA-N
XLogP5.40
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 55.40
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-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 137103100) is N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is MMWOKTUHFMSHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O2S/c1-44(42,43)36-17-20-11-22(14-24(33)13-20)30-25-15-29(37-27(25)7-8-35-30)32-31-28(39-40-32)6-5-26(38-31)23-12-21(16-34-18-23)19-41-9-3-2-4-10-41/h5-8,11-16,18,36-37H,2-4,9-10,17,19H2,1H3,(H,39,40).
What are the key properties of N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 610.72 g/mol, XLogP of 5.40, 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-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137103100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).