tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate

C30H36ClF2N3O4 — CID 158844486

IUPACtert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1Cc1ncc(Cl)c(N3CCC4(CC4CC(=O)OC(C)(C)C)C3)c1-2
InChIInChI=1S/C30H36ClF2N3O4/c1-28(2,3)39-22(37)10-16-13-30(16)8-9-36(15-30)26-18(31)14-34-20-11-17-21(35(7)27(38)40-29(4,5)6)12-19(32)25(33)23(17)24(20)26/h12,14,16H,8-11,13,15H2,1-7H3
InChIKeyIYQNQSWIBSIRNO-UHFFFAOYSA-N
MW576.08 g/mol
LogP6.90
Rot. Bonds4

About tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate

tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate (PubChem CID 158844486) has the molecular formula C30H36ClF2N3O4 and a molecular weight of 576.08 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate
PubChem CID158844486
Molecular FormulaC30H36ClF2N3O4
Molecular Weight576.08 g/mol
Exact Mass575.24
IUPAC Nametert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1Cc1ncc(Cl)c(N3CCC4(CC4CC(=O)OC(C)(C)C)C3)c1-2
InChIInChI=1S/C30H36ClF2N3O4/c1-28(2,3)39-22(37)10-16-13-30(16)8-9-36(15-30)26-18(31)14-34-20-11-17-21(35(7)27(38)40-29(4,5)6)12-19(32)25(33)23(17)24(20)26/h12,14,16H,8-11,13,15H2,1-7H3
InChIKeyIYQNQSWIBSIRNO-UHFFFAOYSA-N
XLogP6.90
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.08
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-chloro-5,6-difluoro-4-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-azaspiro[2.4]heptan-5-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
CID 166680787
4-[(2S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-N-methyl-9H-indeno[2,1-b]pyridin-8-amine
CID 160621659
tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 135346879
tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
CID 135346539
7-[4-[(2R,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid
CID 162042432
(3aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tert-butyl N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-chloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate;tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-methylcarbamate;dimethyl(oxo)phosphanium;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-methyl-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine-3-carboxylate;methane;oxolan-2-ol
CID 161086682
tert-butyl N-[4-[1-(aminomethyl)cyclopropyl]-6-fluoro-3-(2-methoxypyrimidin-5-yl)-9H-indeno[2,1-b]pyridin-8-yl]-N-methylcarbamate
CID 160608752
6-[4-(5-azaspiro[2.4]heptan-5-yl)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 166655969
3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine
CID 135346293
4-cyclopropyl-5,7-difluoro-6-[2-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]-1,4-benzoxazine-2-carboxylic acid
CID 139670720
6-[2-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-4-cyclopropyl-5,7-difluoro-1,4-benzoxazine-2-carboxylic acid
CID 139670715
7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxoquinolizine-3-carboxylic acid
CID 159203034

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate (CID 158844486) is tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate is CN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1Cc1ncc(Cl)c(N3CCC4(CC4CC(=O)OC(C)(C)C)C3)c1-2.
What is the InChIKey of tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate?
The InChIKey is IYQNQSWIBSIRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N3O4/c1-28(2,3)39-22(37)10-16-13-30(16)8-9-36(15-30)26-18(31)14-34-20-11-17-21(35(7)27(38)40-29(4,5)6)12-19(32)25(33)23(17)24(20)26/h12,14,16H,8-11,13,15H2,1-7H3.
What are the key properties of tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate?
tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate has a molecular weight of 576.08 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[3-chloro-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-indeno[2,1-b]pyridin-4-yl]-5-azaspiro[2.4]heptan-2-yl]acetate is sourced from PubChem (CID 158844486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).