(2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C23H19F3N6O2 — CID 166128517

IUPAC(2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cn(C)nc4C(F)(F)F)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C23H19F3N6O2/c1-32-10-18(19(31-32)23(24,25)26)27-20-13-5-3-11(7-17(13)29-30-20)15-9-22(15)14-8-12(34-2)4-6-16(14)28-21(22)33/h3-8,10,15H,9H2,1-2H3,(H,28,33)(H2,27,29,30)/t15-,22-/m0/s1
InChIKeyUTYPBPOCBOYPCT-NYHFZMIOSA-N
MW468.44 g/mol
LogP4.44
Rot. Bonds4

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

(2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 166128517) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID166128517
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cn(C)nc4C(F)(F)F)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C23H19F3N6O2/c1-32-10-18(19(31-32)23(24,25)26)27-20-13-5-3-11(7-17(13)29-30-20)15-9-22(15)14-8-12(34-2)4-6-16(14)28-21(22)33/h3-8,10,15H,9H2,1-2H3,(H,28,33)(H2,27,29,30)/t15-,22-/m0/s1
InChIKeyUTYPBPOCBOYPCT-NYHFZMIOSA-N
XLogP4.44
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 166128517) is (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4cn(C)nc4C(F)(F)F)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is UTYPBPOCBOYPCT-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-32-10-18(19(31-32)23(24,25)26)27-20-13-5-3-11(7-17(13)29-30-20)15-9-22(15)14-8-12(34-2)4-6-16(14)28-21(22)33/h3-8,10,15H,9H2,1-2H3,(H,28,33)(H2,27,29,30)/t15-,22-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 468.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 166128517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).