7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine

About 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine

7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine (PubChem CID 136643038) has the molecular formula C31H28FN8O3S- and a molecular weight of 611.68 g/mol. Its IUPAC name is 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name	7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
PubChem CID	136643038
Molecular Formula	C31H28FN8O3S-
Molecular Weight	611.68 g/mol
Exact Mass	611.20
IUPAC Name	7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
SMILES	CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(C(C)NS(=O)[O-])c6)cncc5[nH]4)c3c2)c1
InChI	InChI=1S/C31H29FN8O3S/c1-16(2)6-28(41)35-23-10-21(12-33-13-23)18-4-5-26-24(11-18)30(39-38-26)31-36-27-15-34-14-25(29(27)37-31)20-7-19(8-22(32)9-20)17(3)40-44(42)43/h4-5,7-17,40H,6H2,1-3H3,(H,35,41)(H,36,37)(H,38,39)(H,42,43)/p-1
InChIKey	DTIDQARGAVPUMD-UHFFFAOYSA-M
XLogP	5.80
TPSA	164.40 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?

The IUPAC name of 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine (CID 136643038) is 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?

The canonical SMILES for 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(C(C)NS(=O)[O-])c6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?

The InChIKey is DTIDQARGAVPUMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29FN8O3S/c1-16(2)6-28(41)35-23-10-21(12-33-13-23)18-4-5-26-24(11-18)30(39-38-26)31-36-27-15-34-14-25(29(27)37-31)20-7-19(8-22(32)9-20)17(3)40-44(42)43/h4-5,7-17,40H,6H2,1-3H3,(H,35,41)(H,36,37)(H,38,39)(H,42,43)/p-1.

What are the key properties of 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?

7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine has a molecular weight of 611.68 g/mol, XLogP of 5.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-fluoro-5-[1-(sulfinatoamino)ethyl]phenyl]-2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136643038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).