N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide

C22H22FN5O — CID 162690697

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(F)c(N2CCc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
InChIInChI=1S/C22H22FN5O/c1-13-2-5-17(23)21(25-13)27-9-8-14-10-15(3-6-19(14)27)22(29)26-18-11-16-4-7-20(18)28(16)12-24/h2-3,5-6,10,16,18,20H,4,7-9,11H2,1H3,(H,26,29)/t16-,18+,20+/m0/s1
InChIKeyUTYJNAMVUCPBOS-ILZDJORESA-N
MW391.45 g/mol
LogP3.04
Rot. Bonds3

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide (PubChem CID 162690697) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide
PubChem CID162690697
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(F)c(N2CCc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
InChIInChI=1S/C22H22FN5O/c1-13-2-5-17(23)21(25-13)27-9-8-14-10-15(3-6-19(14)27)22(29)26-18-11-16-4-7-20(18)28(16)12-24/h2-3,5-6,10,16,18,20H,4,7-9,11H2,1H3,(H,26,29)/t16-,18+,20+/m0/s1
InChIKeyUTYJNAMVUCPBOS-ILZDJORESA-N
XLogP3.04
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide with MolForge

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Related Compounds

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3-fluorophenyl)-2-pyridinyl]amino]benzamide
CID 71523041
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(3,4-difluorophenyl)-2-pyridinyl]amino]benzamide
CID 71523123
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(6-methyl-2-pyridinyl)amino]benzamide
CID 71523125
1-Methyl-5-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]indole-2,3-dione
CID 66959100
2-(2,6-difluorophenyl)-4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 122507139
US10343992, Example 239
CID 122590452
US11572374, Example 1-36
CID 152181856
US11572374, Example 5-13
CID 162690609
US11572374, Example 13-18
CID 162690679
US11572374, Example 7-6
CID 162690712
US11572374, Example 5-14
CID 162690744
US11572374, Example 13-5
CID 162690801

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide (CID 162690697) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-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-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide is Cc1ccc(F)c(N2CCc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide?
The InChIKey is UTYJNAMVUCPBOS-ILZDJORESA-N. The full InChI is InChI=1S/C22H22FN5O/c1-13-2-5-17(23)21(25-13)27-9-8-14-10-15(3-6-19(14)27)22(29)26-18-11-16-4-7-20(18)28(16)12-24/h2-3,5-6,10,16,18,20H,4,7-9,11H2,1H3,(H,26,29)/t16-,18+,20+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 162690697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).