N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

C22H30F2N4O4 — CID 122497748

IUPACN-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(OCC4CC4(F)F)n(C)c3n2)CC1
InChIInChI=1S/C22H30F2N4O4/c1-13(25-14(2)29)11-30-16-4-6-17(7-5-16)32-19-9-8-18-20(27-19)28(3)21(26-18)31-12-15-10-22(15,23)24/h8-9,13,15-17H,4-7,10-12H2,1-3H3,(H,25,29)/t13-,15?,16?,17?/m0/s1
InChIKeyDMYDZYMWLNXCFH-AXTFLNQGSA-N
MW452.50 g/mol
LogP3.23
Rot. Bonds9

About N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497748) has the molecular formula C22H30F2N4O4 and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497748
Molecular FormulaC22H30F2N4O4
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC NameN-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(OCC4CC4(F)F)n(C)c3n2)CC1
InChIInChI=1S/C22H30F2N4O4/c1-13(25-14(2)29)11-30-16-4-6-17(7-5-16)32-19-9-8-18-20(27-19)28(3)21(26-18)31-12-15-10-22(15,23)24/h8-9,13,15-17H,4-7,10-12H2,1-3H3,(H,25,29)/t13-,15?,16?,17?/m0/s1
InChIKeyDMYDZYMWLNXCFH-AXTFLNQGSA-N
XLogP3.23
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.23
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-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497748) is N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(OCC4CC4(F)F)n(C)c3n2)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is DMYDZYMWLNXCFH-AXTFLNQGSA-N. The full InChI is InChI=1S/C22H30F2N4O4/c1-13(25-14(2)29)11-30-16-4-6-17(7-5-16)32-19-9-8-18-20(27-19)28(3)21(26-18)31-12-15-10-22(15,23)24/h8-9,13,15-17H,4-7,10-12H2,1-3H3,(H,25,29)/t13-,15?,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 452.50 g/mol, XLogP of 3.23, 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-[2-[(2,2-difluorocyclopropyl)methoxy]-3-methylimidazo[4,5-b]pyridin-5-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).