(3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

About (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162741865) has the molecular formula C34H39F2N5O5S and a molecular weight of 667.78 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name	(3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID	162741865
Molecular Formula	C34H39F2N5O5S
Molecular Weight	667.78 g/mol
Exact Mass	667.26
IUPAC Name	(3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILES	CCc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1C(=O)c1c[nH]c2ncc(-c3ccc(N4CCC(C(OC)OC)CC4)cc3)cc12
InChI	InChI=1S/C34H39F2N5O5S/c1-4-26-30(39-47(43,44)41-16-13-24(35)20-41)10-9-29(36)31(26)32(42)28-19-38-33-27(28)17-23(18-37-33)21-5-7-25(8-6-21)40-14-11-22(12-15-40)34(45-2)46-3/h5-10,17-19,22,24,34,39H,4,11-16,20H2,1-3H3,(H,37,38)/t24-/m1/s1
InChIKey	MTTCECBJCOOQBE-XMMPIXPASA-N
XLogP	5.70
TPSA	116.86 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.78
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162741865) is (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is CCc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1C(=O)c1c[nH]c2ncc(-c3ccc(N4CCC(C(OC)OC)CC4)cc3)cc12.

What is the InChIKey of (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is MTTCECBJCOOQBE-XMMPIXPASA-N. The full InChI is InChI=1S/C34H39F2N5O5S/c1-4-26-30(39-47(43,44)41-16-13-24(35)20-41)10-9-29(36)31(26)32(42)28-19-38-33-27(28)17-23(18-37-33)21-5-7-25(8-6-21)40-14-11-22(12-15-40)34(45-2)46-3/h5-10,17-19,22,24,34,39H,4,11-16,20H2,1-3H3,(H,37,38)/t24-/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 667.78 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162741865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).