N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

C33H33FN8O2S — CID 136600798

IUPACN-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C33H33FN8O2S/c1-45(43,44)38-16-21-8-24(11-26(34)10-21)28-18-37-19-30-31(28)40-33(39-30)32-27-12-23(6-7-29(27)41-42-32)25-9-22(15-36-17-25)14-35-13-20-4-2-3-5-20/h6-12,15,17-20,35,38H,2-5,13-14,16H2,1H3,(H,39,40)(H,41,42)
InChIKeyBAFBDSNUQSWUEG-UHFFFAOYSA-N
MW624.75 g/mol
LogP5.70
Rot. Bonds10

About N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136600798) has the molecular formula C33H33FN8O2S and a molecular weight of 624.75 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID136600798
Molecular FormulaC33H33FN8O2S
Molecular Weight624.75 g/mol
Exact Mass624.24
IUPAC NameN-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C33H33FN8O2S/c1-45(43,44)38-16-21-8-24(11-26(34)10-21)28-18-37-19-30-31(28)40-33(39-30)32-27-12-23(6-7-29(27)41-42-32)25-9-22(15-36-17-25)14-35-13-20-4-2-3-5-20/h6-12,15,17-20,35,38H,2-5,13-14,16H2,1H3,(H,39,40)(H,41,42)
InChIKeyBAFBDSNUQSWUEG-UHFFFAOYSA-N
XLogP5.70
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136600798) is N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is BAFBDSNUQSWUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2S/c1-45(43,44)38-16-21-8-24(11-26(34)10-21)28-18-37-19-30-31(28)40-33(39-30)32-27-12-23(6-7-29(27)41-42-32)25-9-22(15-36-17-25)14-35-13-20-4-2-3-5-20/h6-12,15,17-20,35,38H,2-5,13-14,16H2,1H3,(H,39,40)(H,41,42).
What are the key properties of N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 624.75 g/mol, XLogP of 5.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136600798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).