N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C27H26F2N4O3S — CID 138561225

IUPACN-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCc1cc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc(CC)c1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C27H26F2N4O3S/c1-3-15-11-18(21-14-24(32-27(34)17-5-6-17)31-26-20(21)9-10-30-26)12-16(4-2)25(15)33-37(35,36)19-7-8-22(28)23(29)13-19/h7-14,17,33H,3-6H2,1-2H3,(H2,30,31,32,34)
InChIKeyUAHHWWKWTDPICV-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.78
Rot. Bonds8

About N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561225) has the molecular formula C27H26F2N4O3S and a molecular weight of 524.59 g/mol. Its IUPAC name is N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561225
Molecular FormulaC27H26F2N4O3S
Molecular Weight524.59 g/mol
Exact Mass524.17
IUPAC NameN-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCc1cc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc(CC)c1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C27H26F2N4O3S/c1-3-15-11-18(21-14-24(32-27(34)17-5-6-17)31-26-20(21)9-10-30-26)12-16(4-2)25(15)33-37(35,36)19-7-8-22(28)23(29)13-19/h7-14,17,33H,3-6H2,1-2H3,(H2,30,31,32,34)
InChIKeyUAHHWWKWTDPICV-UHFFFAOYSA-N
XLogP5.78
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561225) is N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCc1cc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc(CC)c1NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is UAHHWWKWTDPICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3S/c1-3-15-11-18(21-14-24(32-27(34)17-5-6-17)31-26-20(21)9-10-30-26)12-16(4-2)25(15)33-37(35,36)19-7-8-22(28)23(29)13-19/h7-14,17,33H,3-6H2,1-2H3,(H2,30,31,32,34).
What are the key properties of N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 524.59 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,4-difluorophenyl)sulfonylamino]-3,5-diethylphenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).