(1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C25H25F4N7O6S — CID 122701982

IUPAC(1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC(F)F)cccc2OC(F)F)n1
InChIInChI=1S/C25H25F4N7O6S/c1-13-11-30-21(31-12-13)20(40-4)14(2)43(37,38)35-25-34-33-22(15-7-5-10-18(32-15)39-3)36(25)19-16(41-23(26)27)8-6-9-17(19)42-24(28)29/h5-12,14,20,23-24H,1-4H3,(H,34,35)/t14-,20-/m0/s1
InChIKeyGSZKVWMDEUUTLB-XOBRGWDASA-N
MW627.58 g/mol
LogP4.16
Rot. Bonds13

About (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122701982) has the molecular formula C25H25F4N7O6S and a molecular weight of 627.58 g/mol. Its IUPAC name is (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122701982
Molecular FormulaC25H25F4N7O6S
Molecular Weight627.58 g/mol
Exact Mass627.15
IUPAC Name(1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC(F)F)cccc2OC(F)F)n1
InChIInChI=1S/C25H25F4N7O6S/c1-13-11-30-21(31-12-13)20(40-4)14(2)43(37,38)35-25-34-33-22(15-7-5-10-18(32-15)39-3)36(25)19-16(41-23(26)27)8-6-9-17(19)42-24(28)29/h5-12,14,20,23-24H,1-4H3,(H,34,35)/t14-,20-/m0/s1
InChIKeyGSZKVWMDEUUTLB-XOBRGWDASA-N
XLogP4.16
TPSA152.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 122701982) is (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC(F)F)cccc2OC(F)F)n1.
What is the InChIKey of (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is GSZKVWMDEUUTLB-XOBRGWDASA-N. The full InChI is InChI=1S/C25H25F4N7O6S/c1-13-11-30-21(31-12-13)20(40-4)14(2)43(37,38)35-25-34-33-22(15-7-5-10-18(32-15)39-3)36(25)19-16(41-23(26)27)8-6-9-17(19)42-24(28)29/h5-12,14,20,23-24H,1-4H3,(H,34,35)/t14-,20-/m0/s1.
What are the key properties of (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 627.58 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122701982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).