N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

C22H31FN4O4 — CID 122497765

IUPACN-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3cnc(OCC4CC4)c(F)c3n2C)CC1
InChIInChI=1S/C22H31FN4O4/c1-13(25-14(2)28)11-29-16-6-8-17(9-7-16)31-22-26-18-10-24-21(30-12-15-4-5-15)19(23)20(18)27(22)3/h10,13,15-17H,4-9,11-12H2,1-3H3,(H,25,28)/t13-,16?,17?/m0/s1
InChIKeyFLESYFLNDYHZLF-IGEOTXOUSA-N
MW434.51 g/mol
LogP3.13
Rot. Bonds9

About N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497765) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497765
Molecular FormulaC22H31FN4O4
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC NameN-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3cnc(OCC4CC4)c(F)c3n2C)CC1
InChIInChI=1S/C22H31FN4O4/c1-13(25-14(2)28)11-29-16-6-8-17(9-7-16)31-22-26-18-10-24-21(30-12-15-4-5-15)19(23)20(18)27(22)3/h10,13,15-17H,4-9,11-12H2,1-3H3,(H,25,28)/t13-,16?,17?/m0/s1
InChIKeyFLESYFLNDYHZLF-IGEOTXOUSA-N
XLogP3.13
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497765) is N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3cnc(OCC4CC4)c(F)c3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is FLESYFLNDYHZLF-IGEOTXOUSA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-13(25-14(2)28)11-29-16-6-8-17(9-7-16)31-22-26-18-10-24-21(30-12-15-4-5-15)19(23)20(18)27(22)3/h10,13,15-17H,4-9,11-12H2,1-3H3,(H,25,28)/t13-,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 434.51 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[6-(cyclopropylmethoxy)-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).