N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide

C20H27ClF2N4O5 — CID 122497689

IUPACN-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CO)COC1CCC(Oc2nc3cnc(OCC(F)F)c(Cl)c3n2C)CC1
InChIInChI=1S/C20H27ClF2N4O5/c1-11(29)25-12(8-28)9-30-13-3-5-14(6-4-13)32-20-26-15-7-24-19(31-10-16(22)23)17(21)18(15)27(20)2/h7,12-14,16,28H,3-6,8-10H2,1-2H3,(H,25,29)/t12-,13?,14?/m0/s1
InChIKeyGHTPMMNEQPSSQC-HSBZDZAISA-N
MW476.91 g/mol
LogP2.47
Rot. Bonds10

About N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide

N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide (PubChem CID 122497689) has the molecular formula C20H27ClF2N4O5 and a molecular weight of 476.91 g/mol. Its IUPAC name is N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide
PubChem CID122497689
Molecular FormulaC20H27ClF2N4O5
Molecular Weight476.91 g/mol
Exact Mass476.16
IUPAC NameN-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CO)COC1CCC(Oc2nc3cnc(OCC(F)F)c(Cl)c3n2C)CC1
InChIInChI=1S/C20H27ClF2N4O5/c1-11(29)25-12(8-28)9-30-13-3-5-14(6-4-13)32-20-26-15-7-24-19(31-10-16(22)23)17(21)18(15)27(20)2/h7,12-14,16,28H,3-6,8-10H2,1-2H3,(H,25,29)/t12-,13?,14?/m0/s1
InChIKeyGHTPMMNEQPSSQC-HSBZDZAISA-N
XLogP2.47
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide (CID 122497689) is N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide is CC(=O)N[C@@H](CO)COC1CCC(Oc2nc3cnc(OCC(F)F)c(Cl)c3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide?
The InChIKey is GHTPMMNEQPSSQC-HSBZDZAISA-N. The full InChI is InChI=1S/C20H27ClF2N4O5/c1-11(29)25-12(8-28)9-30-13-3-5-14(6-4-13)32-20-26-15-7-24-19(31-10-16(22)23)17(21)18(15)27(20)2/h7,12-14,16,28H,3-6,8-10H2,1-2H3,(H,25,29)/t12-,13?,14?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide has a molecular weight of 476.91 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[7-chloro-6-(2,2-difluoroethoxy)-1-methylimidazo[4,5-c]pyridin-2-yl]oxycyclohexyl]oxy-3-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 122497689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).