(1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid

C31H30N6O6 — CID 170329053

IUPAC(1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncncc4C4CC4)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)O
InChIInChI=1S/C31H30N6O6/c1-30(2,3)43-29(41)37-24-11-17(7-9-19(24)26(35-37)34-25-20(16-5-6-16)14-32-15-33-25)22-13-31(22)21-12-18(42-4)8-10-23(21)36(27(31)38)28(39)40/h7-12,14-16,22H,5-6,13H2,1-4H3,(H,39,40)(H,32,33,34,35)/t22-,31-/m0/s1
InChIKeyXAZJUVHXRVQSBA-UGDMGKLASA-N
MW582.62 g/mol
LogP5.69
Rot. Bonds5

About (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid

(1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid (PubChem CID 170329053) has the molecular formula C31H30N6O6 and a molecular weight of 582.62 g/mol. Its IUPAC name is (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
PubChem CID170329053
Molecular FormulaC31H30N6O6
Molecular Weight582.62 g/mol
Exact Mass582.22
IUPAC Name(1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncncc4C4CC4)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)O
InChIInChI=1S/C31H30N6O6/c1-30(2,3)43-29(41)37-24-11-17(7-9-19(24)26(35-37)34-25-20(16-5-6-16)14-32-15-33-25)22-13-31(22)21-12-18(42-4)8-10-23(21)36(27(31)38)28(39)40/h7-12,14-16,22H,5-6,13H2,1-4H3,(H,39,40)(H,32,33,34,35)/t22-,31-/m0/s1
InChIKeyXAZJUVHXRVQSBA-UGDMGKLASA-N
XLogP5.69
TPSA148.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid?
The IUPAC name of (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid (CID 170329053) is (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid.
What is the SMILES notation for (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid?
The canonical SMILES for (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncncc4C4CC4)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)O.
What is the InChIKey of (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid?
The InChIKey is XAZJUVHXRVQSBA-UGDMGKLASA-N. The full InChI is InChI=1S/C31H30N6O6/c1-30(2,3)43-29(41)37-24-11-17(7-9-19(24)26(35-37)34-25-20(16-5-6-16)14-32-15-33-25)22-13-31(22)21-12-18(42-4)8-10-23(21)36(27(31)38)28(39)40/h7-12,14-16,22H,5-6,13H2,1-4H3,(H,39,40)(H,32,33,34,35)/t22-,31-/m0/s1.
What are the key properties of (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid?
(1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid has a molecular weight of 582.62 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid is sourced from PubChem (CID 170329053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).