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

C21H27ClN8O3S — CID 134542721

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nn(C)c3c2CCCC3)n1C1CC1
InChIInChI=1S/C21H27ClN8O3S/c1-12(18(33-3)19-23-10-13(22)11-24-19)34(31,32)28-21-26-25-20(30(21)14-8-9-14)17-15-6-4-5-7-16(15)29(2)27-17/h10-12,14,18H,4-9H2,1-3H3,(H,26,28)/t12-,18-/m0/s1
InChIKeyYOZGRBBICHKATP-SGTLLEGYSA-N
MW507.02 g/mol
LogP2.85
Rot. Bonds8

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134542721) has the molecular formula C21H27ClN8O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134542721
Molecular FormulaC21H27ClN8O3S
Molecular Weight507.02 g/mol
Exact Mass506.16
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nn(C)c3c2CCCC3)n1C1CC1
InChIInChI=1S/C21H27ClN8O3S/c1-12(18(33-3)19-23-10-13(22)11-24-19)34(31,32)28-21-26-25-20(30(21)14-8-9-14)17-15-6-4-5-7-16(15)29(2)27-17/h10-12,14,18H,4-9H2,1-3H3,(H,26,28)/t12-,18-/m0/s1
InChIKeyYOZGRBBICHKATP-SGTLLEGYSA-N
XLogP2.85
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134542721) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nn(C)c3c2CCCC3)n1C1CC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is YOZGRBBICHKATP-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H27ClN8O3S/c1-12(18(33-3)19-23-10-13(22)11-24-19)34(31,32)28-21-26-25-20(30(21)14-8-9-14)17-15-6-4-5-7-16(15)29(2)27-17/h10-12,14,18H,4-9H2,1-3H3,(H,26,28)/t12-,18-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 507.02 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclopropyl-5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134542721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).