(2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one

C24H19F3N6O3 — CID 166128538

IUPAC(2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1cnc(C)nc1Nc1n[nH]c2cc([C@@H]3C[C@]34C(=O)Nc3ccc(OC(F)(F)F)cc34)ccc12
InChIInChI=1S/C24H19F3N6O3/c1-11-28-10-19(35-2)21(29-11)31-20-14-5-3-12(7-18(14)32-33-20)16-9-23(16)15-8-13(36-24(25,26)27)4-6-17(15)30-22(23)34/h3-8,10,16H,9H2,1-2H3,(H,30,34)(H2,28,29,31,32,33)/t16-,23+/m0/s1
InChIKeyGPIAZIBOIDFMKV-QMHKHESXSA-N
MW496.45 g/mol
LogP4.69
Rot. Bonds5

About (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166128538) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID166128538
Molecular FormulaC24H19F3N6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name(2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1cnc(C)nc1Nc1n[nH]c2cc([C@@H]3C[C@]34C(=O)Nc3ccc(OC(F)(F)F)cc34)ccc12
InChIInChI=1S/C24H19F3N6O3/c1-11-28-10-19(35-2)21(29-11)31-20-14-5-3-12(7-18(14)32-33-20)16-9-23(16)15-8-13(36-24(25,26)27)4-6-17(15)30-22(23)34/h3-8,10,16H,9H2,1-2H3,(H,30,34)(H2,28,29,31,32,33)/t16-,23+/m0/s1
InChIKeyGPIAZIBOIDFMKV-QMHKHESXSA-N
XLogP4.69
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166128538) is (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1cnc(C)nc1Nc1n[nH]c2cc([C@@H]3C[C@]34C(=O)Nc3ccc(OC(F)(F)F)cc34)ccc12.
What is the InChIKey of (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is GPIAZIBOIDFMKV-QMHKHESXSA-N. The full InChI is InChI=1S/C24H19F3N6O3/c1-11-28-10-19(35-2)21(29-11)31-20-14-5-3-12(7-18(14)32-33-20)16-9-23(16)15-8-13(36-24(25,26)27)4-6-17(15)30-22(23)34/h3-8,10,16H,9H2,1-2H3,(H,30,34)(H2,28,29,31,32,33)/t16-,23+/m0/s1.
What are the key properties of (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 496.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166128538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).