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

C23H31ClN8O4S — CID 134541776

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-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)CC1
InChIInChI=1S/C23H31ClN8O4S/c1-14(19(36-4)20-25-11-15(24)12-26-20)37(33,34)30-22-28-27-21(32(22)23(9-10-23)13-35-3)18-16-7-5-6-8-17(16)31(2)29-18/h11-12,14,19H,5-10,13H2,1-4H3,(H,28,30)/t14-,19-/m0/s1
InChIKeyIEEQPGKDUSAXFD-LIRRHRJNSA-N
MW551.07 g/mol
LogP2.65
Rot. Bonds10

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-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)cyclopropyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134541776) has the molecular formula C23H31ClN8O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-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)cyclopropyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134541776
Molecular FormulaC23H31ClN8O4S
Molecular Weight551.07 g/mol
Exact Mass550.19
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-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)CC1
InChIInChI=1S/C23H31ClN8O4S/c1-14(19(36-4)20-25-11-15(24)12-26-20)37(33,34)30-22-28-27-21(32(22)23(9-10-23)13-35-3)18-16-7-5-6-8-17(16)31(2)29-18/h11-12,14,19H,5-10,13H2,1-4H3,(H,28,30)/t14-,19-/m0/s1
InChIKeyIEEQPGKDUSAXFD-LIRRHRJNSA-N
XLogP2.65
TPSA138.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.07
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-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)cyclopropyl]-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)cyclopropyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134541776) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-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)cyclopropyl]-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)cyclopropyl]-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)CC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is IEEQPGKDUSAXFD-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H31ClN8O4S/c1-14(19(36-4)20-25-11-15(24)12-26-20)37(33,34)30-22-28-27-21(32(22)23(9-10-23)13-35-3)18-16-7-5-6-8-17(16)31(2)29-18/h11-12,14,19H,5-10,13H2,1-4H3,(H,28,30)/t14-,19-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-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)cyclopropyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 551.07 g/mol, XLogP of 2.65, 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)cyclopropyl]-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134541776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).