2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C37H41Cl3N14O7 — CID 134220027

IUPAC2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)Cc1c(Cl)nn2c([C@H](C)N(C)C(=O)OC(C)(C)C)c(C(=O)O)cnc12
InChIInChI=1S/C37H41Cl3N14O7/c1-18(50(8)34(58)60-36(3,4)5)27-22(32(55)56)16-43-30-21(29(40)49-53(27)30)14-37(6,7)61-35(59)51(9)19(2)28-24(17-41-26-13-25(39)48-52(26)28)47-33(57)46-20-12-23(38)31(42-15-20)54-44-10-11-45-54/h10-13,15-19H,14H2,1-9H3,(H,55,56)(H2,46,47,57)/t18-,19-/m0/s1
InChIKeyKCEPCAADHJAZAN-OALUTQOASA-N
MW900.18 g/mol
LogP7.13
Rot. Bonds11

About 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 134220027) has the molecular formula C37H41Cl3N14O7 and a molecular weight of 900.18 g/mol. Its IUPAC name is 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID134220027
Molecular FormulaC37H41Cl3N14O7
Molecular Weight900.18 g/mol
Exact Mass898.23
IUPAC Name2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)Cc1c(Cl)nn2c([C@H](C)N(C)C(=O)OC(C)(C)C)c(C(=O)O)cnc12
InChIInChI=1S/C37H41Cl3N14O7/c1-18(50(8)34(58)60-36(3,4)5)27-22(32(55)56)16-43-30-21(29(40)49-53(27)30)14-37(6,7)61-35(59)51(9)19(2)28-24(17-41-26-13-25(39)48-52(26)28)47-33(57)46-20-12-23(38)31(42-15-20)54-44-10-11-45-54/h10-13,15-19H,14H2,1-9H3,(H,55,56)(H2,46,47,57)/t18-,19-/m0/s1
InChIKeyKCEPCAADHJAZAN-OALUTQOASA-N
XLogP7.13
TPSA241.49 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.18
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 134220027) is 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is C[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C(=O)OC(C)(C)Cc1c(Cl)nn2c([C@H](C)N(C)C(=O)OC(C)(C)C)c(C(=O)O)cnc12.
What is the InChIKey of 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is KCEPCAADHJAZAN-OALUTQOASA-N. The full InChI is InChI=1S/C37H41Cl3N14O7/c1-18(50(8)34(58)60-36(3,4)5)27-22(32(55)56)16-43-30-21(29(40)49-53(27)30)14-37(6,7)61-35(59)51(9)19(2)28-24(17-41-26-13-25(39)48-52(26)28)47-33(57)46-20-12-23(38)31(42-15-20)54-44-10-11-45-54/h10-13,15-19H,14H2,1-9H3,(H,55,56)(H2,46,47,57)/t18-,19-/m0/s1.
What are the key properties of 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 900.18 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134220027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).