6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide

C20H14ClF3N6O4S — CID 164594678

IUPAC6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide
SMILESCNC(=O)c1ncn2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIInChI=1S/C20H14ClF3N6O4S/c1-25-19(31)16-12-7-26-17(18(24)30(12)8-28-16)14-10(22)3-4-11(15(14)23)29-35(32,33)13-5-9(21)6-27-20(13)34-2/h3-8,29H,1-2H3,(H,25,31)
InChIKeyDSCBBDHCQDKUMV-UHFFFAOYSA-N
MW526.88 g/mol
LogP3.03
Rot. Bonds6

About 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 164594678) has the molecular formula C20H14ClF3N6O4S and a molecular weight of 526.88 g/mol. Its IUPAC name is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID164594678
Molecular FormulaC20H14ClF3N6O4S
Molecular Weight526.88 g/mol
Exact Mass526.04
IUPAC Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide
SMILESCNC(=O)c1ncn2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIInChI=1S/C20H14ClF3N6O4S/c1-25-19(31)16-12-7-26-17(18(24)30(12)8-28-16)14-10(22)3-4-11(15(14)23)29-35(32,33)13-5-9(21)6-27-20(13)34-2/h3-8,29H,1-2H3,(H,25,31)
InChIKeyDSCBBDHCQDKUMV-UHFFFAOYSA-N
XLogP3.03
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.88
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide (CID 164594678) is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide is CNC(=O)c1ncn2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12.
What is the InChIKey of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is DSCBBDHCQDKUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O4S/c1-25-19(31)16-12-7-26-17(18(24)30(12)8-28-16)14-10(22)3-4-11(15(14)23)29-35(32,33)13-5-9(21)6-27-20(13)34-2/h3-8,29H,1-2H3,(H,25,31).
What are the key properties of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide?
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 526.88 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-fluoro-N-methylimidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 164594678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).