(2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one

C21H22FN3O2 — CID 92551054

IUPAC(2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)N1CCC(c2cc3cnccc3[nH]2)CC1
InChIInChI=1S/C21H22FN3O2/c1-14(27-18-4-2-17(22)3-5-18)21(26)25-10-7-15(8-11-25)20-12-16-13-23-9-6-19(16)24-20/h2-6,9,12-15,24H,7-8,10-11H2,1H3/t14-/m0/s1
InChIKeyQCSRFBTZDMDDQU-AWEZNQCLSA-N
MW367.42 g/mol
LogP3.88
Rot. Bonds4

About (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one

(2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 92551054) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one
PubChem CID92551054
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)N1CCC(c2cc3cnccc3[nH]2)CC1
InChIInChI=1S/C21H22FN3O2/c1-14(27-18-4-2-17(22)3-5-18)21(26)25-10-7-15(8-11-25)20-12-16-13-23-9-6-19(16)24-20/h2-6,9,12-15,24H,7-8,10-11H2,1H3/t14-/m0/s1
InChIKeyQCSRFBTZDMDDQU-AWEZNQCLSA-N
XLogP3.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-ethoxyphenoxy)-1-[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]propan-1-one
CID 92593870
(2S)-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51984852
(2R)-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51984851
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 25473593
5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
CID 91628861
2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836343
2-(3-fluorophenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 86829901
2-(4-fluorophenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 120823602
(2R)-1-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenoxy)propan-1-one
CID 42561053
3-[6-[1-[(2R)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-3-pyridinyl]benzamide
CID 92615480
3-[6-[1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidin-4-yl]-3-pyridinyl]benzamide
CID 92615481
2-(3,4-dichlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one (CID 92551054) is (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one is C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC(c2cc3cnccc3[nH]2)CC1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QCSRFBTZDMDDQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14(27-18-4-2-17(22)3-5-18)21(26)25-10-7-15(8-11-25)20-12-16-13-23-9-6-19(16)24-20/h2-6,9,12-15,24H,7-8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one?
(2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 367.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92551054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).