N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C28H28F2N4O4S — CID 58087128

IUPACN-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(CN5CCOCC5)c4)cc23)c1F
InChIInChI=1S/C28H28F2N4O4S/c1-2-12-39(36,37)33-24-7-6-23(29)25(26(24)30)27(35)22-16-32-28-21(22)14-20(15-31-28)19-5-3-4-18(13-19)17-34-8-10-38-11-9-34/h3-7,13-16,33H,2,8-12,17H2,1H3,(H,31,32)
InChIKeyPNKFKEMQVHOCKT-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.72
Rot. Bonds9

About N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58087128) has the molecular formula C28H28F2N4O4S and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58087128
Molecular FormulaC28H28F2N4O4S
Molecular Weight554.62 g/mol
Exact Mass554.18
IUPAC NameN-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(CN5CCOCC5)c4)cc23)c1F
InChIInChI=1S/C28H28F2N4O4S/c1-2-12-39(36,37)33-24-7-6-23(29)25(26(24)30)27(35)22-16-32-28-21(22)14-20(15-31-28)19-5-3-4-18(13-19)17-34-8-10-38-11-9-34/h3-7,13-16,33H,2,8-12,17H2,1H3,(H,31,32)
InChIKeyPNKFKEMQVHOCKT-UHFFFAOYSA-N
XLogP4.72
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 58087128) is N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(CN5CCOCC5)c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is PNKFKEMQVHOCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4S/c1-2-12-39(36,37)33-24-7-6-23(29)25(26(24)30)27(35)22-16-32-28-21(22)14-20(15-31-28)19-5-3-4-18(13-19)17-34-8-10-38-11-9-34/h3-7,13-16,33H,2,8-12,17H2,1H3,(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 554.62 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58087128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).