8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C22H22ClF3N6O4 — CID 127047566

IUPAC8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN6O2.C2HF3O2/c1-26-15-3-2-12(8-13(15)9-25-26)14-10-23-18(22)16(21)17(14)27-6-4-20(5-7-27)11-24-19(28)29-20;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11H2,1H3,(H2,22,23)(H,24,28);(H,6,7)
InChIKeyKOHUIIQKLKGHKP-UHFFFAOYSA-N
MW526.90 g/mol
LogP3.58
Rot. Bonds2

About 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127047566) has the molecular formula C22H22ClF3N6O4 and a molecular weight of 526.90 g/mol. Its IUPAC name is 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID127047566
Molecular FormulaC22H22ClF3N6O4
Molecular Weight526.90 g/mol
Exact Mass526.13
IUPAC Name8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN6O2.C2HF3O2/c1-26-15-3-2-12(8-13(15)9-25-26)14-10-23-18(22)16(21)17(14)27-6-4-20(5-7-27)11-24-19(28)29-20;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11H2,1H3,(H2,22,23)(H,24,28);(H,6,7)
InChIKeyKOHUIIQKLKGHKP-UHFFFAOYSA-N
XLogP3.58
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.90
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(2-amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 74222277
1,1-Dimethylethyl 6-[[2-chloro-4-(3-pyridinyl)phenyl]amino]-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546905
8-[2-Amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 74222104
8-[2-Amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 74222108
8-[2-Amino-3-chloro-5-(1-propan-2-ylindazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127047567
8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127046111
8-[2-Amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127046980
8-[2-Amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127047939
8-(2-Amino-5-(1-methyl-1H-indazol-5-yl)-3-(trifluoromethyl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 74222438
1-[2-Amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
CID 118564083
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[2-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 118914238
tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103075

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127047566) is 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KOHUIIQKLKGHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2.C2HF3O2/c1-26-15-3-2-12(8-13(15)9-25-26)14-10-23-18(22)16(21)17(14)27-6-4-20(5-7-27)11-24-19(28)29-20;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11H2,1H3,(H2,22,23)(H,24,28);(H,6,7).
What are the key properties of 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 526.90 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127047566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).