[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

C24H25F4N5O3 — CID 164921692

IUPAC[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3nc(C4CCOCC4)[nH]c23)CC1
InChIInChI=1S/C24H25F4N5O3/c25-17-12-30-22-20(31-21(32-22)14-5-9-35-10-6-14)19(17)13-3-7-33(8-4-13)23(34)16-2-1-15(11-18(16)29)36-24(26,27)28/h1-2,11-14H,3-10,29H2,(H,30,31,32)
InChIKeyLCMSSFWQNBGPNE-UHFFFAOYSA-N
MW507.49 g/mol
LogP4.49
Rot. Bonds4

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (PubChem CID 164921692) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
PubChem CID164921692
Molecular FormulaC24H25F4N5O3
Molecular Weight507.49 g/mol
Exact Mass507.19
IUPAC Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3nc(C4CCOCC4)[nH]c23)CC1
InChIInChI=1S/C24H25F4N5O3/c25-17-12-30-22-20(31-21(32-22)14-5-9-35-10-6-14)19(17)13-3-7-33(8-4-13)23(34)16-2-1-15(11-18(16)29)36-24(26,27)28/h1-2,11-14H,3-10,29H2,(H,30,31,32)
InChIKeyLCMSSFWQNBGPNE-UHFFFAOYSA-N
XLogP4.49
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (CID 164921692) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3nc(C4CCOCC4)[nH]c23)CC1.
What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?
The InChIKey is LCMSSFWQNBGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O3/c25-17-12-30-22-20(31-21(32-22)14-5-9-35-10-6-14)19(17)13-3-7-33(8-4-13)23(34)16-2-1-15(11-18(16)29)36-24(26,27)28/h1-2,11-14H,3-10,29H2,(H,30,31,32).
What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone has a molecular weight of 507.49 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 164921692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).