4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine

C25H22ClF3N6O — CID 163199979

IUPAC4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine
SMILESNc1ncc(-c2cc(F)cc(Cl)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C25H22ClF3N6O/c26-13-5-12(6-14(27)7-13)16-10-32-24(30)21(25-33-19-9-15(28)8-17(29)22(19)34-25)23(16)35-3-1-18-20(11-35)36-4-2-31-18/h5-10,18,20,31H,1-4,11H2,(H2,30,32)(H,33,34)/t18-,20-/m0/s1
InChIKeyGOUILCBWMCKIMQ-ICSRJNTNSA-N
MW514.94 g/mol
LogP4.51
Rot. Bonds3

About 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine

4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine (PubChem CID 163199979) has the molecular formula C25H22ClF3N6O and a molecular weight of 514.94 g/mol. Its IUPAC name is 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine
PubChem CID163199979
Molecular FormulaC25H22ClF3N6O
Molecular Weight514.94 g/mol
Exact Mass514.15
IUPAC Name4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine
SMILESNc1ncc(-c2cc(F)cc(Cl)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C25H22ClF3N6O/c26-13-5-12(6-14(27)7-13)16-10-32-24(30)21(25-33-19-9-15(28)8-17(29)22(19)34-25)23(16)35-3-1-18-20(11-35)36-4-2-31-18/h5-10,18,20,31H,1-4,11H2,(H2,30,32)(H,33,34)/t18-,20-/m0/s1
InChIKeyGOUILCBWMCKIMQ-ICSRJNTNSA-N
XLogP4.51
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine?
The IUPAC name of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine (CID 163199979) is 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine.
What is the SMILES notation for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine?
The canonical SMILES for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine is Nc1ncc(-c2cc(F)cc(Cl)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)cc(F)cc2[nH]1.
What is the InChIKey of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine?
The InChIKey is GOUILCBWMCKIMQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H22ClF3N6O/c26-13-5-12(6-14(27)7-13)16-10-32-24(30)21(25-33-19-9-15(28)8-17(29)22(19)34-25)23(16)35-3-1-18-20(11-35)36-4-2-31-18/h5-10,18,20,31H,1-4,11H2,(H2,30,32)(H,33,34)/t18-,20-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine?
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine has a molecular weight of 514.94 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-amine is sourced from PubChem (CID 163199979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).