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

C17H13ClF4N4O2 — CID 135346419

IUPAC[3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CCC(F)(F)C3)c12
InChIInChI=1S/C17H13ClF4N4O2/c1-25(16(27)28)9-4-8(19)12(20)10-11-14(26-3-2-17(21,22)6-26)7(18)5-23-15(11)24-13(9)10/h4-5H,2-3,6H2,1H3,(H,23,24)(H,27,28)
InChIKeyNLFLHQOYBUKXQY-UHFFFAOYSA-N
MW416.76 g/mol
LogP4.61
Rot. Bonds2

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

[3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid (PubChem CID 135346419) has the molecular formula C17H13ClF4N4O2 and a molecular weight of 416.76 g/mol. Its IUPAC name is [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
PubChem CID135346419
Molecular FormulaC17H13ClF4N4O2
Molecular Weight416.76 g/mol
Exact Mass416.07
IUPAC Name[3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CCC(F)(F)C3)c12
InChIInChI=1S/C17H13ClF4N4O2/c1-25(16(27)28)9-4-8(19)12(20)10-11-14(26-3-2-17(21,22)6-26)7(18)5-23-15(11)24-13(9)10/h4-5H,2-3,6H2,1H3,(H,23,24)(H,27,28)
InChIKeyNLFLHQOYBUKXQY-UHFFFAOYSA-N
XLogP4.61
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid?
The IUPAC name of [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid (CID 135346419) is [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid.
What is the SMILES notation for [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid?
The canonical SMILES for [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid is CN(C(=O)O)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CCC(F)(F)C3)c12.
What is the InChIKey of [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid?
The InChIKey is NLFLHQOYBUKXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4O2/c1-25(16(27)28)9-4-8(19)12(20)10-11-14(26-3-2-17(21,22)6-26)7(18)5-23-15(11)24-13(9)10/h4-5H,2-3,6H2,1H3,(H,23,24)(H,27,28).
What are the key properties of [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid?
[3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid has a molecular weight of 416.76 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid is sourced from PubChem (CID 135346419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).