(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide

C24H27F3N6O — CID 138580217

IUPAC(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCCC(F)(F)F)C5)cc3c2)cn1
InChIInChI=1S/C24H27F3N6O/c1-32-14-18(13-30-32)15-2-3-16-12-29-22(9-17(16)8-15)31-23(34)33-20-4-5-21(33)11-19(10-20)28-7-6-24(25,26)27/h2-3,8-9,12-14,19-21,28H,4-7,10-11H2,1H3,(H,29,31,34)/t19?,20-,21+
InChIKeyRQBGQVAZNKLUCU-SEJPIABJSA-N
MW472.52 g/mol
LogP4.70
Rot. Bonds5

About (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide

(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138580217) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID138580217
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCCC(F)(F)F)C5)cc3c2)cn1
InChIInChI=1S/C24H27F3N6O/c1-32-14-18(13-30-32)15-2-3-16-12-29-22(9-17(16)8-15)31-23(34)33-20-4-5-21(33)11-19(10-20)28-7-6-24(25,26)27/h2-3,8-9,12-14,19-21,28H,4-7,10-11H2,1H3,(H,29,31,34)/t19?,20-,21+
InChIKeyRQBGQVAZNKLUCU-SEJPIABJSA-N
XLogP4.70
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580269
(1S,5R)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138587389
(1R,5S)-3-(2,2-difluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580317
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580214
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
CID 135251253
3-methyl-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 138588848
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide
CID 166954294
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
CID 166954545
3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 166702449

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 138580217) is (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide is Cn1cc(-c2ccc3cnc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCCC(F)(F)F)C5)cc3c2)cn1.
What is the InChIKey of (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is RQBGQVAZNKLUCU-SEJPIABJSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-32-14-18(13-30-32)15-2-3-16-12-29-22(9-17(16)8-15)31-23(34)33-20-4-5-21(33)11-19(10-20)28-7-6-24(25,26)27/h2-3,8-9,12-14,19-21,28H,4-7,10-11H2,1H3,(H,29,31,34)/t19?,20-,21+.
What are the key properties of (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138580217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).