(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C25H29ClFN7O — CID 166896486

IUPAC(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCC[C@H]3c2cc(F)cc(Cl)c2)cnn1
InChIInChI=1S/C25H29ClFN7O/c1-35-22-11-20(12-28-31-22)33-13-15-5-6-16(14-33)23(15)29-25-30-24-21(4-2-3-7-34(24)32-25)17-8-18(26)10-19(27)9-17/h8-12,15-16,21,23H,2-7,13-14H2,1H3,(H,29,32)/t15-,16+,21-,23?/m0/s1
InChIKeyBXVVPDYEAIENPK-WDAKQWOKSA-N
MW498.01 g/mol
LogP4.51
Rot. Bonds5

About (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 166896486) has the molecular formula C25H29ClFN7O and a molecular weight of 498.01 g/mol. Its IUPAC name is (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID166896486
Molecular FormulaC25H29ClFN7O
Molecular Weight498.01 g/mol
Exact Mass497.21
IUPAC Name(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCC[C@H]3c2cc(F)cc(Cl)c2)cnn1
InChIInChI=1S/C25H29ClFN7O/c1-35-22-11-20(12-28-31-22)33-13-15-5-6-16(14-33)23(15)29-25-30-24-21(4-2-3-7-34(24)32-25)17-8-18(26)10-19(27)9-17/h8-12,15-16,21,23H,2-7,13-14H2,1H3,(H,29,32)/t15-,16+,21-,23?/m0/s1
InChIKeyBXVVPDYEAIENPK-WDAKQWOKSA-N
XLogP4.51
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 166896486) is (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCC[C@H]3c2cc(F)cc(Cl)c2)cnn1.
What is the InChIKey of (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is BXVVPDYEAIENPK-WDAKQWOKSA-N. The full InChI is InChI=1S/C25H29ClFN7O/c1-35-22-11-20(12-28-31-22)33-13-15-5-6-16(14-33)23(15)29-25-30-24-21(4-2-3-7-34(24)32-25)17-8-18(26)10-19(27)9-17/h8-12,15-16,21,23H,2-7,13-14H2,1H3,(H,29,32)/t15-,16+,21-,23?/m0/s1.
What are the key properties of (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 498.01 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-chloro-5-fluorophenyl)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 166896486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).