[3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid

C18H15ClF5N5O2 — CID 135346330

IUPAC[3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CCNC(C(F)(F)F)C3)c12
InChIInChI=1S/C18H15ClF5N5O2/c1-28(17(30)31)9-4-8(20)13(21)11-12-15(7(19)5-26-16(12)27-14(9)11)29-3-2-25-10(6-29)18(22,23)24/h4-5,10,25H,2-3,6H2,1H3,(H,26,27)(H,30,31)
InChIKeyFQFGFWIFYNOEJZ-UHFFFAOYSA-N
MW463.79 g/mol
LogP4.10
Rot. Bonds2

About [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid

[3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid (PubChem CID 135346330) has the molecular formula C18H15ClF5N5O2 and a molecular weight of 463.79 g/mol. Its IUPAC name is [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
PubChem CID135346330
Molecular FormulaC18H15ClF5N5O2
Molecular Weight463.79 g/mol
Exact Mass463.08
IUPAC Name[3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CCNC(C(F)(F)F)C3)c12
InChIInChI=1S/C18H15ClF5N5O2/c1-28(17(30)31)9-4-8(20)13(21)11-12-15(7(19)5-26-16(12)27-14(9)11)29-3-2-25-10(6-29)18(22,23)24/h4-5,10,25H,2-3,6H2,1H3,(H,26,27)(H,30,31)
InChIKeyFQFGFWIFYNOEJZ-UHFFFAOYSA-N
XLogP4.10
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.79
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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
methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 175121318
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
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
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
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-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid
CID 162786476
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
CID 166165701
6-[4-[3-(dimethylamino)piperidin-1-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 135345957
2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid
CID 67663093

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid?
The IUPAC name of [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid (CID 135346330) is [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid.
What is the SMILES notation for [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid?
The canonical SMILES for [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-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(N3CCNC(C(F)(F)F)C3)c12.
What is the InChIKey of [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid?
The InChIKey is FQFGFWIFYNOEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF5N5O2/c1-28(17(30)31)9-4-8(20)13(21)11-12-15(7(19)5-26-16(12)27-14(9)11)29-3-2-25-10(6-29)18(22,23)24/h4-5,10,25H,2-3,6H2,1H3,(H,26,27)(H,30,31).
What are the key properties of [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid?
[3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid has a molecular weight of 463.79 g/mol, XLogP of 4.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid is sourced from PubChem (CID 135346330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).