(2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

C22H32FN5O — CID 162702116

IUPAC(2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESC[C@H]1C[C@@H](C2C[C@H]3CC[C@@H](C2)N3[C@@H](C(N)=O)C2CC2)CCN1c1ncc(F)cn1
InChIInChI=1S/C22H32FN5O/c1-13-8-15(6-7-27(13)22-25-11-17(23)12-26-22)16-9-18-4-5-19(10-16)28(18)20(21(24)29)14-2-3-14/h11-16,18-20H,2-10H2,1H3,(H2,24,29)/t13-,15-,16?,18-,19+,20+/m0/s1
InChIKeyOLGODMIRYXFSBW-ADSSWNMDSA-N
MW401.53 g/mol
LogP2.73
Rot. Bonds5

About (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

(2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 162702116) has the molecular formula C22H32FN5O and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID162702116
Molecular FormulaC22H32FN5O
Molecular Weight401.53 g/mol
Exact Mass401.26
IUPAC Name(2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESC[C@H]1C[C@@H](C2C[C@H]3CC[C@@H](C2)N3[C@@H](C(N)=O)C2CC2)CCN1c1ncc(F)cn1
InChIInChI=1S/C22H32FN5O/c1-13-8-15(6-7-27(13)22-25-11-17(23)12-26-22)16-9-18-4-5-19(10-16)28(18)20(21(24)29)14-2-3-14/h11-16,18-20H,2-10H2,1H3,(H2,24,29)/t13-,15-,16?,18-,19+,20+/m0/s1
InChIKeyOLGODMIRYXFSBW-ADSSWNMDSA-N
XLogP2.73
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 162702116) is (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is C[C@H]1C[C@@H](C2C[C@H]3CC[C@@H](C2)N3[C@@H](C(N)=O)C2CC2)CCN1c1ncc(F)cn1.
What is the InChIKey of (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is OLGODMIRYXFSBW-ADSSWNMDSA-N. The full InChI is InChI=1S/C22H32FN5O/c1-13-8-15(6-7-27(13)22-25-11-17(23)12-26-22)16-9-18-4-5-19(10-16)28(18)20(21(24)29)14-2-3-14/h11-16,18-20H,2-10H2,1H3,(H2,24,29)/t13-,15-,16?,18-,19+,20+/m0/s1.
What are the key properties of (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
(2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 401.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopropyl-2-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 162702116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).