N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide

C21H20F2N6O — CID 162690609

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc3c(c1)CCN3c1nccc(C(F)F)n1)C2
InChIInChI=1S/C21H20F2N6O/c22-19(23)15-5-7-25-21(27-15)28-8-6-12-9-13(1-3-17(12)28)20(30)26-16-10-14-2-4-18(16)29(14)11-24/h1,3,5,7,9,14,16,18-19H,2,4,6,8,10H2,(H,26,30)/t14-,16+,18+/m0/s1
InChIKeyZFIAJBHUSFXBMM-YXJHDRRASA-N
MW410.43 g/mol
LogP2.92
Rot. Bonds4

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide (PubChem CID 162690609) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide
PubChem CID162690609
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc3c(c1)CCN3c1nccc(C(F)F)n1)C2
InChIInChI=1S/C21H20F2N6O/c22-19(23)15-5-7-25-21(27-15)28-8-6-12-9-13(1-3-17(12)28)20(30)26-16-10-14-2-4-18(16)29(14)11-24/h1,3,5,7,9,14,16,18-19H,2,4,6,8,10H2,(H,26,30)/t14-,16+,18+/m0/s1
InChIKeyZFIAJBHUSFXBMM-YXJHDRRASA-N
XLogP2.92
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide (CID 162690609) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc3c(c1)CCN3c1nccc(C(F)F)n1)C2.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is ZFIAJBHUSFXBMM-YXJHDRRASA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-19(23)15-5-7-25-21(27-15)28-8-6-12-9-13(1-3-17(12)28)20(30)26-16-10-14-2-4-18(16)29(14)11-24/h1,3,5,7,9,14,16,18-19H,2,4,6,8,10H2,(H,26,30)/t14-,16+,18+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(difluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 162690609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).