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

C29H27FN8O2S — CID 136600793

IUPACN-[[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C29H27FN8O2S/c1-38(2)16-18-7-21(13-31-11-18)19-4-5-25-23(10-19)28(37-36-25)29-34-26-15-32-14-24(27(26)35-29)20-6-17(8-22(30)9-20)12-33-41(3,39)40/h4-11,13-15,33H,12,16H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyDVSZMNQWVANJAK-UHFFFAOYSA-N
MW570.65 g/mol
LogP4.48
Rot. Bonds8

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

N-[[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136600793) has the molecular formula C29H27FN8O2S and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(dimethylamino)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-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID136600793
Molecular FormulaC29H27FN8O2S
Molecular Weight570.65 g/mol
Exact Mass570.20
IUPAC NameN-[[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C29H27FN8O2S/c1-38(2)16-18-7-21(13-31-11-18)19-4-5-25-23(10-19)28(37-36-25)29-34-26-15-32-14-24(27(26)35-29)20-6-17(8-22(30)9-20)12-33-41(3,39)40/h4-11,13-15,33H,12,16H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyDVSZMNQWVANJAK-UHFFFAOYSA-N
XLogP4.48
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(dimethylamino)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-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136600793) is N-[[3-[2-[5-[5-[(dimethylamino)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-[(dimethylamino)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-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is DVSZMNQWVANJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O2S/c1-38(2)16-18-7-21(13-31-11-18)19-4-5-25-23(10-19)28(37-36-25)29-34-26-15-32-14-24(27(26)35-29)20-6-17(8-22(30)9-20)12-33-41(3,39)40/h4-11,13-15,33H,12,16H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of N-[[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 570.65 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136600793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).