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

C32H30FN7O2S — CID 137088183

IUPACN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C32H30FN7O2S/c1-43(41,42)36-17-20-10-23(13-25(33)12-20)31-27-15-30(37-28(27)6-7-35-31)32-26-14-22(4-5-29(26)38-39-32)24-11-21(16-34-18-24)19-40-8-2-3-9-40/h4-7,10-16,18,36-37H,2-3,8-9,17,19H2,1H3,(H,38,39)
InChIKeySSHNUTAJOBLLOJ-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.62
Rot. Bonds8

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

N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137088183) has the molecular formula C32H30FN7O2S and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137088183
Molecular FormulaC32H30FN7O2S
Molecular Weight595.70 g/mol
Exact Mass595.22
IUPAC NameN-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C32H30FN7O2S/c1-43(41,42)36-17-20-10-23(13-25(33)12-20)31-27-15-30(37-28(27)6-7-35-31)32-26-14-22(4-5-29(26)38-39-32)24-11-21(16-34-18-24)19-40-8-2-3-9-40/h4-7,10-16,18,36-37H,2-3,8-9,17,19H2,1H3,(H,38,39)
InChIKeySSHNUTAJOBLLOJ-UHFFFAOYSA-N
XLogP5.62
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 137088183) is N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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(CN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is SSHNUTAJOBLLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2S/c1-43(41,42)36-17-20-10-23(13-25(33)12-20)31-27-15-30(37-28(27)6-7-35-31)32-26-14-22(4-5-29(26)38-39-32)24-11-21(16-34-18-24)19-40-8-2-3-9-40/h4-7,10-16,18,36-37H,2-3,8-9,17,19H2,1H3,(H,38,39).
What are the key properties of N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 595.70 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137088183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).