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(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C24H33ClN8O4S — CID 134543120

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOCC1(n2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2nn(C)c3c2CCCC3)CCC1
InChIInChI=1S/C24H33ClN8O4S/c1-15(20(37-4)21-26-12-16(25)13-27-21)38(34,35)31-23-29-28-22(33(23)24(14-36-3)10-7-11-24)19-17-8-5-6-9-18(17)32(2)30-19/h12-13,15,20H,5-11,14H2,1-4H3,(H,29,31)/t15-,20-/m0/s1
InChIKeyQFQZIVWZYWNHIC-YWZLYKJASA-N
MW565.10 g/mol
LogP3.04
Rot. Bonds10

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134543120) has the molecular formula C24H33ClN8O4S and a molecular weight of 565.10 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134543120
Molecular FormulaC24H33ClN8O4S
Molecular Weight565.10 g/mol
Exact Mass564.20
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOCC1(n2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2nn(C)c3c2CCCC3)CCC1
InChIInChI=1S/C24H33ClN8O4S/c1-15(20(37-4)21-26-12-16(25)13-27-21)38(34,35)31-23-29-28-22(33(23)24(14-36-3)10-7-11-24)19-17-8-5-6-9-18(17)32(2)30-19/h12-13,15,20H,5-11,14H2,1-4H3,(H,29,31)/t15-,20-/m0/s1
InChIKeyQFQZIVWZYWNHIC-YWZLYKJASA-N
XLogP3.04
TPSA138.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134543120) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COCC1(n2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2nn(C)c3c2CCCC3)CCC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is QFQZIVWZYWNHIC-YWZLYKJASA-N. The full InChI is InChI=1S/C24H33ClN8O4S/c1-15(20(37-4)21-26-12-16(25)13-27-21)38(34,35)31-23-29-28-22(33(23)24(14-36-3)10-7-11-24)19-17-8-5-6-9-18(17)32(2)30-19/h12-13,15,20H,5-11,14H2,1-4H3,(H,29,31)/t15-,20-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 565.10 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134543120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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