[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone

C22H19Cl2F2N3O3 — CID 157187281

IUPAC[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone
SMILESCn1c(C(=O)c2c(Cl)ccc(C(=O)N3CCOCC3)c2Cl)cc2ncc(C(C)(F)F)cc21
InChIInChI=1S/C22H19Cl2F2N3O3/c1-22(25,26)12-9-16-15(27-11-12)10-17(28(16)2)20(30)18-14(23)4-3-13(19(18)24)21(31)29-5-7-32-8-6-29/h3-4,9-11H,5-8H2,1-2H3
InChIKeyDRWORZDVRQPQQP-UHFFFAOYSA-N
MW482.31 g/mol
LogP4.70
Rot. Bonds4

About [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone

[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 157187281) has the molecular formula C22H19Cl2F2N3O3 and a molecular weight of 482.31 g/mol. Its IUPAC name is [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone
PubChem CID157187281
Molecular FormulaC22H19Cl2F2N3O3
Molecular Weight482.31 g/mol
Exact Mass481.08
IUPAC Name[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone
SMILESCn1c(C(=O)c2c(Cl)ccc(C(=O)N3CCOCC3)c2Cl)cc2ncc(C(C)(F)F)cc21
InChIInChI=1S/C22H19Cl2F2N3O3/c1-22(25,26)12-9-16-15(27-11-12)10-17(28(16)2)20(30)18-14(23)4-3-13(19(18)24)21(31)29-5-7-32-8-6-29/h3-4,9-11H,5-8H2,1-2H3
InChIKeyDRWORZDVRQPQQP-UHFFFAOYSA-N
XLogP4.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
CID 46221890
US11472805, Example 32
CID 124148162
US11472805, Example 47
CID 124147944
US11472805, Example 11
CID 124141221
US11472805, Example 2
CID 124141247
1-[4-[[4-Chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
CID 46227557
US10106501, Example EW
CID 124122877
US10106501, Example BE
CID 124122934
US10106501, Example FJ
CID 124122983
US10106501, Example AP
CID 124123104
US10106501, Example CR
CID 124123121
US10106501, Example ET
CID 124123252

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone (CID 157187281) is [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone is Cn1c(C(=O)c2c(Cl)ccc(C(=O)N3CCOCC3)c2Cl)cc2ncc(C(C)(F)F)cc21.
What is the InChIKey of [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is DRWORZDVRQPQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O3/c1-22(25,26)12-9-16-15(27-11-12)10-17(28(16)2)20(30)18-14(23)4-3-13(19(18)24)21(31)29-5-7-32-8-6-29/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone?
[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 482.31 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[6-(1,1-difluoroethyl)-1-methylpyrrolo[3,2-b]pyridine-2-carbonyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 157187281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).