2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C23H26FN7O3S — CID 135388370

IUPAC2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCN(S(=O)(=O)NC2CC2)C3)n1
InChIInChI=1S/C23H26FN7O3S/c1-14(2)31-13-25-28-22(31)20-4-3-5-21(26-20)27-23(32)18-10-16-12-30(9-8-15(16)11-19(18)24)35(33,34)29-17-6-7-17/h3-5,10-11,13-14,17,29H,6-9,12H2,1-2H3,(H,26,27,32)
InChIKeyPBUWEVQKIVUCAN-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.67
Rot. Bonds7

About 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 135388370) has the molecular formula C23H26FN7O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID135388370
Molecular FormulaC23H26FN7O3S
Molecular Weight499.57 g/mol
Exact Mass499.18
IUPAC Name2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCN(S(=O)(=O)NC2CC2)C3)n1
InChIInChI=1S/C23H26FN7O3S/c1-14(2)31-13-25-28-22(31)20-4-3-5-21(26-20)27-23(32)18-10-16-12-30(9-8-15(16)11-19(18)24)35(33,34)29-17-6-7-17/h3-5,10-11,13-14,17,29H,6-9,12H2,1-2H3,(H,26,27,32)
InChIKeyPBUWEVQKIVUCAN-UHFFFAOYSA-N
XLogP2.67
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 135388370) is 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCN(S(=O)(=O)NC2CC2)C3)n1.
What is the InChIKey of 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is PBUWEVQKIVUCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3S/c1-14(2)31-13-25-28-22(31)20-4-3-5-21(26-20)27-23(32)18-10-16-12-30(9-8-15(16)11-19(18)24)35(33,34)29-17-6-7-17/h3-5,10-11,13-14,17,29H,6-9,12H2,1-2H3,(H,26,27,32).
What are the key properties of 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylsulfamoyl)-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 135388370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).