(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C20H25ClN8O3S — CID 134541820

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2n[nH]c3c2CCC3)n1C1(C)CC1
InChIInChI=1S/C20H25ClN8O3S/c1-11(16(32-3)17-22-9-12(21)10-23-17)33(30,31)28-19-27-26-18(29(19)20(2)7-8-20)15-13-5-4-6-14(13)24-25-15/h9-11,16H,4-8H2,1-3H3,(H,24,25)(H,27,28)/t11-,16-/m0/s1
InChIKeyOPHOQINTLAMVGH-ZBEGNZNMSA-N
MW492.99 g/mol
LogP2.63
Rot. Bonds8

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134541820) has the molecular formula C20H25ClN8O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-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-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134541820
Molecular FormulaC20H25ClN8O3S
Molecular Weight492.99 g/mol
Exact Mass492.15
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2n[nH]c3c2CCC3)n1C1(C)CC1
InChIInChI=1S/C20H25ClN8O3S/c1-11(16(32-3)17-22-9-12(21)10-23-17)33(30,31)28-19-27-26-18(29(19)20(2)7-8-20)15-13-5-4-6-14(13)24-25-15/h9-11,16H,4-8H2,1-3H3,(H,24,25)(H,27,28)/t11-,16-/m0/s1
InChIKeyOPHOQINTLAMVGH-ZBEGNZNMSA-N
XLogP2.63
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-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-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-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-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134541820) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-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-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-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-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2n[nH]c3c2CCC3)n1C1(C)CC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is OPHOQINTLAMVGH-ZBEGNZNMSA-N. The full InChI is InChI=1S/C20H25ClN8O3S/c1-11(16(32-3)17-22-9-12(21)10-23-17)33(30,31)28-19-27-26-18(29(19)20(2)7-8-20)15-13-5-4-6-14(13)24-25-15/h9-11,16H,4-8H2,1-3H3,(H,24,25)(H,27,28)/t11-,16-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 492.99 g/mol, XLogP of 2.63, 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)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134541820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).