N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

C21H29F3N4O3 — CID 122497880

IUPACN-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(CCC(F)(F)F)n(C)c3n2)CC1
InChIInChI=1S/C21H29F3N4O3/c1-13(25-14(2)29)12-30-15-4-6-16(7-5-15)31-19-9-8-17-20(27-19)28(3)18(26-17)10-11-21(22,23)24/h8-9,13,15-16H,4-7,10-12H2,1-3H3,(H,25,29)/t13-,15?,16?/m0/s1
InChIKeyDBONOCXXNJFUMU-JEYLPNPQSA-N
MW442.48 g/mol
LogP3.69
Rot. Bonds8

About N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497880) has the molecular formula C21H29F3N4O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497880
Molecular FormulaC21H29F3N4O3
Molecular Weight442.48 g/mol
Exact Mass442.22
IUPAC NameN-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(CCC(F)(F)F)n(C)c3n2)CC1
InChIInChI=1S/C21H29F3N4O3/c1-13(25-14(2)29)12-30-15-4-6-16(7-5-15)31-19-9-8-17-20(27-19)28(3)18(26-17)10-11-21(22,23)24/h8-9,13,15-16H,4-7,10-12H2,1-3H3,(H,25,29)/t13-,15?,16?/m0/s1
InChIKeyDBONOCXXNJFUMU-JEYLPNPQSA-N
XLogP3.69
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497880) is N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(CCC(F)(F)F)n(C)c3n2)CC1.
What is the InChIKey of N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is DBONOCXXNJFUMU-JEYLPNPQSA-N. The full InChI is InChI=1S/C21H29F3N4O3/c1-13(25-14(2)29)12-30-15-4-6-16(7-5-15)31-19-9-8-17-20(27-19)28(3)18(26-17)10-11-21(22,23)24/h8-9,13,15-16H,4-7,10-12H2,1-3H3,(H,25,29)/t13-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 442.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[3-methyl-2-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).