N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide

C21H24F3N5O2 — CID 11510364

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nn(CC(F)(F)F)c2ccc(NC(=O)C3CC3)cc12
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)11-29-17-4-3-14(25-19(30)13-1-2-13)9-15(17)18(27-29)20(31)26-16-10-28-7-5-12(16)6-8-28/h3-4,9,12-13,16H,1-2,5-8,10-11H2,(H,25,30)(H,26,31)/t16-/m1/s1
InChIKeyFURLMKAFVAQAFP-MRXNPFEDSA-N
MW435.45 g/mol
LogP2.77
Rot. Bonds5

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide (PubChem CID 11510364) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide
PubChem CID11510364
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nn(CC(F)(F)F)c2ccc(NC(=O)C3CC3)cc12
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)11-29-17-4-3-14(25-19(30)13-1-2-13)9-15(17)18(27-29)20(31)26-16-10-28-7-5-12(16)6-8-28/h3-4,9,12-13,16H,1-2,5-8,10-11H2,(H,25,30)(H,26,31)/t16-/m1/s1
InChIKeyFURLMKAFVAQAFP-MRXNPFEDSA-N
XLogP2.77
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide
CID 69431817
3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-cyclopropylindazole-1,3-dicarboxamide
CID 69225386
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide
CID 163637662
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxyamino)-1H-indazole-3-carboxamide
CID 91108211
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
CID 11595855
N-(1-azabicyclo[2.2.2]octan-3-yl)-1,2-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-3-carboxamide;hydrochloride
CID 23036705
5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid
CID 67230679
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[4-[[4-(cyclopropanecarbonylamino)benzoyl]amino]phenyl]furan-2-carboxamide
CID 11518929
3-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-N-propan-2-ylindazole-1,3-dicarboxamide
CID 173194641
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide
CID 68600959
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 16659708

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide (CID 11510364) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1nn(CC(F)(F)F)c2ccc(NC(=O)C3CC3)cc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide?
The InChIKey is FURLMKAFVAQAFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c22-21(23,24)11-29-17-4-3-14(25-19(30)13-1-2-13)9-15(17)18(27-29)20(31)26-16-10-28-7-5-12(16)6-8-28/h3-4,9,12-13,16H,1-2,5-8,10-11H2,(H,25,30)(H,26,31)/t16-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide is sourced from PubChem (CID 11510364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).