(2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide

C22H24F2N4O2 — CID 135260959

IUPAC(2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
SMILESN[C@H](Cc1cc(F)c(Oc2ccnc3[nH]ccc23)c(F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H24F2N4O2/c23-16-10-13(12-18(25)22(29)28-14-4-2-1-3-5-14)11-17(24)20(16)30-19-7-9-27-21-15(19)6-8-26-21/h6-11,14,18H,1-5,12,25H2,(H,26,27)(H,28,29)/t18-/m1/s1
InChIKeyQJCLYVWYFWAEHG-GOSISDBHSA-N
MW414.46 g/mol
LogP3.95
Rot. Bonds6

About (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide

(2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide (PubChem CID 135260959) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
PubChem CID135260959
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
SMILESN[C@H](Cc1cc(F)c(Oc2ccnc3[nH]ccc23)c(F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H24F2N4O2/c23-16-10-13(12-18(25)22(29)28-14-4-2-1-3-5-14)11-17(24)20(16)30-19-7-9-27-21-15(19)6-8-26-21/h6-11,14,18H,1-5,12,25H2,(H,26,27)(H,28,29)/t18-/m1/s1
InChIKeyQJCLYVWYFWAEHG-GOSISDBHSA-N
XLogP3.95
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-cyclohexyl-3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]propanamide
CID 135260911
(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide
CID 135261017
2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 135260912
2-amino-N-cyclohexyl-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propanamide
CID 135260941
N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2,2,2-trifluoroacetamide
CID 59740996
(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[1-(oxetan-3-yl)piperidin-4-yl]propanamide
CID 146301870
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide
CID 166730256
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 135260738
3-amino-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]cyclopentane-1-carboxamide
CID 59819787
2-[4-(aminomethyl)-2-fluorophenoxy]-N-cyclopentylpropanamide
CID 107665579

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide?
The IUPAC name of (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide (CID 135260959) is (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide is N[C@H](Cc1cc(F)c(Oc2ccnc3[nH]ccc23)c(F)c1)C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide?
The InChIKey is QJCLYVWYFWAEHG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c23-16-10-13(12-18(25)22(29)28-14-4-2-1-3-5-14)11-17(24)20(16)30-19-7-9-27-21-15(19)6-8-26-21/h6-11,14,18H,1-5,12,25H2,(H,26,27)(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide?
(2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide has a molecular weight of 414.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide is sourced from PubChem (CID 135260959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).