(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C23H20F3N5O4 — CID 71009720

IUPAC(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@H]3C[C@@H]32)c2ccccc21
InChIInChI=1S/C23H20F3N5O4/c24-23(25,26)35-14-5-3-4-13(10-14)28-20(32)19-9-12-8-18(12)31(19)22(34)29-16-11-30(21(27)33)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18+,19+/m1/s1
InChIKeyVERSLSAMPJEQIQ-HQOQDVMHSA-N
MW487.44 g/mol
LogP4.10
Rot. Bonds4

About (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71009720) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71009720
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Name(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@H]3C[C@@H]32)c2ccccc21
InChIInChI=1S/C23H20F3N5O4/c24-23(25,26)35-14-5-3-4-13(10-14)28-20(32)19-9-12-8-18(12)31(19)22(34)29-16-11-30(21(27)33)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18+,19+/m1/s1
InChIKeyVERSLSAMPJEQIQ-HQOQDVMHSA-N
XLogP4.10
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 130301695
(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009561
3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159931894
(1R,3S,5R)-2-[2-(6-aminopurin-9-yl)acetyl]-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518227
3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159817892
N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 75394664
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
1-ethylsulfonyl-N-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 38267925
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 130322715
1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide
CID 71042626
4-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 43120856

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71009720) is (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3)C[C@H]3C[C@@H]32)c2ccccc21.
What is the InChIKey of (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is VERSLSAMPJEQIQ-HQOQDVMHSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c24-23(25,26)35-14-5-3-4-13(10-14)28-20(32)19-9-12-8-18(12)31(19)22(34)29-16-11-30(21(27)33)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18+,19+/m1/s1.
What are the key properties of (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 487.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71009720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).