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

C22H21FN6O — CID 162690712

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide
SMILESCc1cccc(-n2ncc3cc(C(=O)N(C)[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(F)cc32)n1
InChIInChI=1S/C22H21FN6O/c1-13-4-3-5-21(26-13)29-19-10-17(23)16(8-14(19)11-25-29)22(30)27(2)20-9-15-6-7-18(20)28(15)12-24/h3-5,8,10-11,15,18,20H,6-7,9H2,1-2H3/t15-,18+,20+/m0/s1
InChIKeyNMJIIXWBPPYMPR-QKYXUNIQSA-N
MW404.45 g/mol
LogP3.03
Rot. Bonds3

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide (PubChem CID 162690712) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide
PubChem CID162690712
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide
SMILESCc1cccc(-n2ncc3cc(C(=O)N(C)[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(F)cc32)n1
InChIInChI=1S/C22H21FN6O/c1-13-4-3-5-21(26-13)29-19-10-17(23)16(8-14(19)11-25-29)22(30)27(2)20-9-15-6-7-18(20)28(15)12-24/h3-5,8,10-11,15,18,20H,6-7,9H2,1-2H3/t15-,18+,20+/m0/s1
InChIKeyNMJIIXWBPPYMPR-QKYXUNIQSA-N
XLogP3.03
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide (CID 162690712) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide is Cc1cccc(-n2ncc3cc(C(=O)N(C)[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(F)cc32)n1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide?
The InChIKey is NMJIIXWBPPYMPR-QKYXUNIQSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-13-4-3-5-21(26-13)29-19-10-17(23)16(8-14(19)11-25-29)22(30)27(2)20-9-15-6-7-18(20)28(15)12-24/h3-5,8,10-11,15,18,20H,6-7,9H2,1-2H3/t15-,18+,20+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 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]-6-fluoro-N-methyl-1-(6-methyl-2-pyridinyl)indazole-5-carboxamide is sourced from PubChem (CID 162690712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).