[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

C24H26ClF2N5O4 — CID 166680787

IUPAC[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
SMILESCN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CC[C@@]4(C[C@@H]4NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C24H26ClF2N5O4/c1-23(2,3)36-21(33)29-14-8-24(14)5-6-32(10-24)19-11(25)9-28-20-16(19)15-17(27)12(26)7-13(18(15)30-20)31(4)22(34)35/h7,9,14H,5-6,8,10H2,1-4H3,(H,28,30)(H,29,33)(H,34,35)/t14-,24+/m0/s1
InChIKeyFNYWZIVNPDJZFN-LFPIHBKWSA-N
MW521.95 g/mol
LogP5.26
Rot. Bonds3

About [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

[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 (PubChem CID 166680787) has the molecular formula C24H26ClF2N5O4 and a molecular weight of 521.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166680787
Molecular FormulaC24H26ClF2N5O4
Molecular Weight521.95 g/mol
Exact Mass521.16
IUPAC Name[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
SMILESCN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CC[C@@]4(C[C@@H]4NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C24H26ClF2N5O4/c1-23(2,3)36-21(33)29-14-8-24(14)5-6-32(10-24)19-11(25)9-28-20-16(19)15-17(27)12(26)7-13(18(15)30-20)31(4)22(34)35/h7,9,14H,5-6,8,10H2,1-4H3,(H,28,30)(H,29,33)(H,34,35)/t14-,24+/m0/s1
InChIKeyFNYWZIVNPDJZFN-LFPIHBKWSA-N
XLogP5.26
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.95
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
CID 135346330
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
tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
CID 135346539
tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 135346879
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
6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 156777969
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
6-[4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 156777961
ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135346988
7-[4-[(2R,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
CID 155775734
tert-butyl 6-[4-[(3aR,6aR)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-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-carboxylate
CID 163253779
tert-butyl N-[2-[2-[1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 123419477

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CC[C@@]4(C[C@@H]4NC(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of [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?
The InChIKey is FNYWZIVNPDJZFN-LFPIHBKWSA-N. The full InChI is InChI=1S/C24H26ClF2N5O4/c1-23(2,3)36-21(33)29-14-8-24(14)5-6-32(10-24)19-11(25)9-28-20-16(19)15-17(27)12(26)7-13(18(15)30-20)31(4)22(34)35/h7,9,14H,5-6,8,10H2,1-4H3,(H,28,30)(H,29,33)(H,34,35)/t14-,24+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 521.95 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166680787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).