1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

C24H27F3N6O2 — CID 156527197

IUPAC1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCc1nnc(N[C@H](N)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3C[C@H]4C[C@@H]3CO4)ncc12
InChIInChI=1S/C24H27F3N6O2/c1-12-17-9-29-19(33-10-14-7-13(33)11-35-14)8-16(17)22(32-31-12)30-21(28)15-5-4-6-18(20(15)25)24(26,27)23(2,3)34/h4-6,8-9,13-14,21,34H,7,10-11,28H2,1-3H3,(H,30,32)/t13-,14-,21+/m1/s1
InChIKeyFLCIIBLHXMBERX-LKBUQDJMSA-N
MW488.51 g/mol
LogP3.38
Rot. Bonds6

About 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 156527197) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID156527197
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCc1nnc(N[C@H](N)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3C[C@H]4C[C@@H]3CO4)ncc12
InChIInChI=1S/C24H27F3N6O2/c1-12-17-9-29-19(33-10-14-7-13(33)11-35-14)8-16(17)22(32-31-12)30-21(28)15-5-4-6-18(20(15)25)24(26,27)23(2,3)34/h4-6,8-9,13-14,21,34H,7,10-11,28H2,1-3H3,(H,30,32)/t13-,14-,21+/m1/s1
InChIKeyFLCIIBLHXMBERX-LKBUQDJMSA-N
XLogP3.38
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 156527197) is 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is Cc1nnc(N[C@H](N)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3C[C@H]4C[C@@H]3CO4)ncc12.
What is the InChIKey of 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is FLCIIBLHXMBERX-LKBUQDJMSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-12-17-9-29-19(33-10-14-7-13(33)11-35-14)8-16(17)22(32-31-12)30-21(28)15-5-4-6-18(20(15)25)24(26,27)23(2,3)34/h4-6,8-9,13-14,21,34H,7,10-11,28H2,1-3H3,(H,30,32)/t13-,14-,21+/m1/s1.
What are the key properties of 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 488.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 156527197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).