(3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C22H24ClN5O2 — CID 176941232

IUPAC(3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1nnc(C23CC(C[C@@H](C)C2)N3C(=O)Nc2ccc(Cl)c(C3CC[C@@H]3C#N)c2)o1
InChIInChI=1S/C22H24ClN5O2/c1-12-7-16-10-22(9-12,20-27-26-13(2)30-20)28(16)21(29)25-15-4-6-19(23)18(8-15)17-5-3-14(17)11-24/h4,6,8,12,14,16-17H,3,5,7,9-10H2,1-2H3,(H,25,29)/t12-,14-,16?,17?,22?/m1/s1
InChIKeyPGMWHIPCZKDEOW-SSIJCBDWSA-N
MW425.92 g/mol
LogP4.98
Rot. Bonds3

About (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176941232) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176941232
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name(3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1nnc(C23CC(C[C@@H](C)C2)N3C(=O)Nc2ccc(Cl)c(C3CC[C@@H]3C#N)c2)o1
InChIInChI=1S/C22H24ClN5O2/c1-12-7-16-10-22(9-12,20-27-26-13(2)30-20)28(16)21(29)25-15-4-6-19(23)18(8-15)17-5-3-14(17)11-24/h4,6,8,12,14,16-17H,3,5,7,9-10H2,1-2H3,(H,25,29)/t12-,14-,16?,17?,22?/m1/s1
InChIKeyPGMWHIPCZKDEOW-SSIJCBDWSA-N
XLogP4.98
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3S,5R)-N-(4-chloro-3-cyclopentylphenyl)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941381
(1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677586
(3S)-N-[4-chloro-3-(triazol-2-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677501
(1S,3S,5R)-N-[4-chloro-3-(1-methylpyrazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940828
(3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940987
(1S,3R,5R)-N-[4-chloro-3-(4-fluorotriazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677361
(3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677382
(1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677468
(3R)-N-[4-chloro-3-(3-fluoropyrazol-1-yl)phenyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677514
(1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940767
(1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940820
(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941311

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176941232) is (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc(C23CC(C[C@@H](C)C2)N3C(=O)Nc2ccc(Cl)c(C3CC[C@@H]3C#N)c2)o1.
What is the InChIKey of (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is PGMWHIPCZKDEOW-SSIJCBDWSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-12-7-16-10-22(9-12,20-27-26-13(2)30-20)28(16)21(29)25-15-4-6-19(23)18(8-15)17-5-3-14(17)11-24/h4,6,8,12,14,16-17H,3,5,7,9-10H2,1-2H3,(H,25,29)/t12-,14-,16?,17?,22?/m1/s1.
What are the key properties of (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-chloro-3-[(2S)-2-cyanocyclobutyl]phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176941232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).