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

C23H21F2N5O3 — CID 71009455

IUPAC(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(F)c2F)c2ccccc21
InChIInChI=1S/C23H21F2N5O3/c24-15-6-3-4-12(20(15)25)10-27-21(31)19-9-13-8-18(13)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-5-14(16)17/h1-7,11,13,18-19H,8-10H2,(H2,26,32)(H,27,31)(H,28,33)/t13-,18-,19+/m1/s1
InChIKeyCNBZJAYPSSSARW-ZNOIYHFQSA-N
MW453.45 g/mol
LogP3.16
Rot. Bonds4

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

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71009455) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71009455
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(F)c2F)c2ccccc21
InChIInChI=1S/C23H21F2N5O3/c24-15-6-3-4-12(20(15)25)10-27-21(31)19-9-13-8-18(13)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-5-14(16)17/h1-7,11,13,18-19H,8-10H2,(H2,26,32)(H,27,31)(H,28,33)/t13-,18-,19+/m1/s1
InChIKeyCNBZJAYPSSSARW-ZNOIYHFQSA-N
XLogP3.16
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71009455) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(F)c2F)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is CNBZJAYPSSSARW-ZNOIYHFQSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c24-15-6-3-4-12(20(15)25)10-27-21(31)19-9-13-8-18(13)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-5-14(16)17/h1-7,11,13,18-19H,8-10H2,(H2,26,32)(H,27,31)(H,28,33)/t13-,18-,19+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 453.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2,3-difluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71009455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).