N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C27H24ClF2N3O4S — CID 135240294

IUPACN-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC5CC5)cc4Cl)cc23)c1F
InChIInChI=1S/C27H24ClF2N3O4S/c1-2-9-38(35,36)33-23-8-7-22(29)24(25(23)30)26(34)20-13-32-27-19(20)10-16(12-31-27)18-6-5-17(11-21(18)28)37-14-15-3-4-15/h5-8,10-13,15,33H,2-4,9,14H2,1H3,(H,31,32)
InChIKeyZCLSLRZWKFHAQE-UHFFFAOYSA-N
MW560.02 g/mol
LogP6.33
Rot. Bonds10

About N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135240294) has the molecular formula C27H24ClF2N3O4S and a molecular weight of 560.02 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135240294
Molecular FormulaC27H24ClF2N3O4S
Molecular Weight560.02 g/mol
Exact Mass559.11
IUPAC NameN-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC5CC5)cc4Cl)cc23)c1F
InChIInChI=1S/C27H24ClF2N3O4S/c1-2-9-38(35,36)33-23-8-7-22(29)24(25(23)30)26(34)20-13-32-27-19(20)10-16(12-31-27)18-6-5-17(11-21(18)28)37-14-15-3-4-15/h5-8,10-13,15,33H,2-4,9,14H2,1H3,(H,31,32)
InChIKeyZCLSLRZWKFHAQE-UHFFFAOYSA-N
XLogP6.33
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135240294) is N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC5CC5)cc4Cl)cc23)c1F.
What is the InChIKey of N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is ZCLSLRZWKFHAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O4S/c1-2-9-38(35,36)33-23-8-7-22(29)24(25(23)30)26(34)20-13-32-27-19(20)10-16(12-31-27)18-6-5-17(11-21(18)28)37-14-15-3-4-15/h5-8,10-13,15,33H,2-4,9,14H2,1H3,(H,31,32).
What are the key properties of N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 560.02 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-chloro-4-(cyclopropylmethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135240294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).