(1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C25H28ClFN4O2 — CID 134373541

IUPAC(1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(C)(C1C[C@H]2CC[C@@H](C1)N2C(=O)Nc1ccc(F)cc1)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C25H28ClFN4O2/c1-25(2,23(32)21-12-16(26)9-14-13-28-30-22(14)21)15-10-19-7-8-20(11-15)31(19)24(33)29-18-5-3-17(27)4-6-18/h3-6,9,12-13,15,19-20,23,32H,7-8,10-11H2,1-2H3,(H,28,30)(H,29,33)/t15?,19-,20+,23?
InChIKeyMSPVIAYBDBJIGS-KDRAXBJZSA-N
MW470.98 g/mol
LogP5.89
Rot. Bonds4

About (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

(1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 134373541) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID134373541
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name(1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(C)(C1C[C@H]2CC[C@@H](C1)N2C(=O)Nc1ccc(F)cc1)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C25H28ClFN4O2/c1-25(2,23(32)21-12-16(26)9-14-13-28-30-22(14)21)15-10-19-7-8-20(11-15)31(19)24(33)29-18-5-3-17(27)4-6-18/h3-6,9,12-13,15,19-20,23,32H,7-8,10-11H2,1-2H3,(H,28,30)(H,29,33)/t15?,19-,20+,23?
InChIKeyMSPVIAYBDBJIGS-KDRAXBJZSA-N
XLogP5.89
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 134373541) is (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is CC(C)(C1C[C@H]2CC[C@@H](C1)N2C(=O)Nc1ccc(F)cc1)C(O)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is MSPVIAYBDBJIGS-KDRAXBJZSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-25(2,23(32)21-12-16(26)9-14-13-28-30-22(14)21)15-10-19-7-8-20(11-15)31(19)24(33)29-18-5-3-17(27)4-6-18/h3-6,9,12-13,15,19-20,23,32H,7-8,10-11H2,1-2H3,(H,28,30)(H,29,33)/t15?,19-,20+,23?.
What are the key properties of (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 134373541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).