2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide

C18H16F2N4O3S — CID 118240762

IUPAC2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)C3CC3(F)F)c2)c2ccn(S(C)(=O)=O)c12
InChIInChI=1S/C18H16F2N4O3S/c1-10-16-12(4-6-24(16)28(2,26)27)13(9-22-10)11-3-5-21-15(7-11)23-17(25)14-8-18(14,19)20/h3-7,9,14H,8H2,1-2H3,(H,21,23,25)
InChIKeyQQLMTDWOLFLYSJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.81
Rot. Bonds4

About 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide

2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 118240762) has the molecular formula C18H16F2N4O3S and a molecular weight of 406.41 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID118240762
Molecular FormulaC18H16F2N4O3S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ncc(-c2ccnc(NC(=O)C3CC3(F)F)c2)c2ccn(S(C)(=O)=O)c12
InChIInChI=1S/C18H16F2N4O3S/c1-10-16-12(4-6-24(16)28(2,26)27)13(9-22-10)11-3-5-21-15(7-11)23-17(25)14-8-18(14,19)20/h3-7,9,14H,8H2,1-2H3,(H,21,23,25)
InChIKeyQQLMTDWOLFLYSJ-UHFFFAOYSA-N
XLogP2.81
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 118240762) is 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ncc(-c2ccnc(NC(=O)C3CC3(F)F)c2)c2ccn(S(C)(=O)=O)c12.
What is the InChIKey of 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is QQLMTDWOLFLYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S/c1-10-16-12(4-6-24(16)28(2,26)27)13(9-22-10)11-3-5-21-15(7-11)23-17(25)14-8-18(14,19)20/h3-7,9,14H,8H2,1-2H3,(H,21,23,25).
What are the key properties of 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118240762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).