(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C20H23ClN8O3S — CID 139505712

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc3[nH]ncc23)n1C(C)C
InChIInChI=1S/C20H23ClN8O3S/c1-11(2)29-19(14-6-5-7-16-15(14)10-24-25-16)26-27-20(29)28-33(30,31)12(3)17(32-4)18-22-8-13(21)9-23-18/h5-12,17H,1-4H3,(H,24,25)(H,27,28)/t12-,17-/m0/s1
InChIKeyMSKBYMPBIGXVCV-SJCJKPOMSA-N
MW490.98 g/mol
LogP3.36
Rot. Bonds8

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139505712) has the molecular formula C20H23ClN8O3S and a molecular weight of 490.98 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID139505712
Molecular FormulaC20H23ClN8O3S
Molecular Weight490.98 g/mol
Exact Mass490.13
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc3[nH]ncc23)n1C(C)C
InChIInChI=1S/C20H23ClN8O3S/c1-11(2)29-19(14-6-5-7-16-15(14)10-24-25-16)26-27-20(29)28-33(30,31)12(3)17(32-4)18-22-8-13(21)9-23-18/h5-12,17H,1-4H3,(H,24,25)(H,27,28)/t12-,17-/m0/s1
InChIKeyMSKBYMPBIGXVCV-SJCJKPOMSA-N
XLogP3.36
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523109
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522850
N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 153436306
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134522604
1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523890
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523888
1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522920
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 134523011
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523465
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523409
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523357
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 139505964

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139505712) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-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-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-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(-c2cccc3[nH]ncc23)n1C(C)C.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is MSKBYMPBIGXVCV-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H23ClN8O3S/c1-11(2)29-19(14-6-5-7-16-15(14)10-24-25-16)26-27-20(29)28-33(30,31)12(3)17(32-4)18-22-8-13(21)9-23-18/h5-12,17H,1-4H3,(H,24,25)(H,27,28)/t12-,17-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 490.98 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139505712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).