(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C24H21F4N5O3 — CID 71042585

IUPAC(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2F)c2ccccc21
InChIInChI=1S/C24H21F4N5O3/c25-20-12(4-3-6-15(20)24(26,27)28)10-30-21(34)19-9-13-8-18(13)33(19)23(36)31-16-11-32(22(29)35)17-7-2-1-5-14(16)17/h1-7,11,13,18-19H,8-10H2,(H2,29,35)(H,30,34)(H,31,36)/t13?,18?,19-/m0/s1
InChIKeyLYFNMCKFXPWRHK-PSMHFXKOSA-N
MW503.46 g/mol
LogP4.04
Rot. Bonds4

About (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71042585) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71042585
Molecular FormulaC24H21F4N5O3
Molecular Weight503.46 g/mol
Exact Mass503.16
IUPAC Name(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2F)c2ccccc21
InChIInChI=1S/C24H21F4N5O3/c25-20-12(4-3-6-15(20)24(26,27)28)10-30-21(34)19-9-13-8-18(13)33(19)23(36)31-16-11-32(22(29)35)17-7-2-1-5-14(16)17/h1-7,11,13,18-19H,8-10H2,(H2,29,35)(H,30,34)(H,31,36)/t13?,18?,19-/m0/s1
InChIKeyLYFNMCKFXPWRHK-PSMHFXKOSA-N
XLogP4.04
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71042585) is (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2F)c2ccccc21.
What is the InChIKey of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is LYFNMCKFXPWRHK-PSMHFXKOSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c25-20-12(4-3-6-15(20)24(26,27)28)10-30-21(34)19-9-13-8-18(13)33(19)23(36)31-16-11-32(22(29)35)17-7-2-1-5-14(16)17/h1-7,11,13,18-19H,8-10H2,(H2,29,35)(H,30,34)(H,31,36)/t13?,18?,19-/m0/s1.
What are the key properties of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 503.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71042585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).