N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide

C21H26FN5O2 — CID 166375219

IUPACN-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide
SMILESN#CC1CC(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)C2CCCc4cn[nH]c42)C3)C1
InChIInChI=1S/C21H26FN5O2/c22-18-16(25-20(28)15-3-1-2-12-10-24-26-19(12)15)8-14-4-5-17(18)27(14)21(29)13-6-11(7-13)9-23/h10-11,13-18H,1-8H2,(H,24,26)(H,25,28)/t11?,13?,14-,15?,16+,17+,18-/m0/s1
InChIKeyPSNHVWILQTWQEI-XNXPAQOGSA-N
MW399.47 g/mol
LogP1.97
Rot. Bonds3

About N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide

N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide (PubChem CID 166375219) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide
PubChem CID166375219
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC NameN-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide
SMILESN#CC1CC(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)C2CCCc4cn[nH]c42)C3)C1
InChIInChI=1S/C21H26FN5O2/c22-18-16(25-20(28)15-3-1-2-12-10-24-26-19(12)15)8-14-4-5-17(18)27(14)21(29)13-6-11(7-13)9-23/h10-11,13-18H,1-8H2,(H,24,26)(H,25,28)/t11?,13?,14-,15?,16+,17+,18-/m0/s1
InChIKeyPSNHVWILQTWQEI-XNXPAQOGSA-N
XLogP1.97
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide?
The IUPAC name of N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide (CID 166375219) is N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide?
The canonical SMILES for N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide is N#CC1CC(C(=O)N2[C@H]3CC[C@@H]2[C@@H](F)[C@H](NC(=O)C2CCCc4cn[nH]c42)C3)C1.
What is the InChIKey of N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide?
The InChIKey is PSNHVWILQTWQEI-XNXPAQOGSA-N. The full InChI is InChI=1S/C21H26FN5O2/c22-18-16(25-20(28)15-3-1-2-12-10-24-26-19(12)15)8-14-4-5-17(18)27(14)21(29)13-6-11(7-13)9-23/h10-11,13-18H,1-8H2,(H,24,26)(H,25,28)/t11?,13?,14-,15?,16+,17+,18-/m0/s1.
What are the key properties of N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide?
N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,5S)-8-(3-cyanocyclobutanecarbonyl)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide is sourced from PubChem (CID 166375219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).