N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C22H31ClN4O — CID 98422466

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCn1nc(C)c2c(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c(Cl)c(C)nc21
InChIInChI=1S/C22H31ClN4O/c1-5-6-9-27-21-18(13(3)26-27)19(20(23)14(4)24-21)22(28)25-12(2)17-11-15-7-8-16(17)10-15/h12,15-17H,5-11H2,1-4H3,(H,25,28)/t12-,15+,16+,17-/m1/s1
InChIKeyRCAGSOYIKVEZOW-ISWURRPUSA-N
MW402.97 g/mol
LogP5.06
Rot. Bonds6

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 98422466) has the molecular formula C22H31ClN4O and a molecular weight of 402.97 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID98422466
Molecular FormulaC22H31ClN4O
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCn1nc(C)c2c(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c(Cl)c(C)nc21
InChIInChI=1S/C22H31ClN4O/c1-5-6-9-27-21-18(13(3)26-27)19(20(23)14(4)24-21)22(28)25-12(2)17-11-15-7-8-16(17)10-15/h12,15-17H,5-11H2,1-4H3,(H,25,28)/t12-,15+,16+,17-/m1/s1
InChIKeyRCAGSOYIKVEZOW-ISWURRPUSA-N
XLogP5.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 98331655
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 98224365
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 98288782
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 98220682
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19544012
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 98334363
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 98078761
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 98271656
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98332874
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98272047
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
CID 19525490
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 98224398

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 98422466) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is CCCCn1nc(C)c2c(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c(Cl)c(C)nc21.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is RCAGSOYIKVEZOW-ISWURRPUSA-N. The full InChI is InChI=1S/C22H31ClN4O/c1-5-6-9-27-21-18(13(3)26-27)19(20(23)14(4)24-21)22(28)25-12(2)17-11-15-7-8-16(17)10-15/h12,15-17H,5-11H2,1-4H3,(H,25,28)/t12-,15+,16+,17-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 402.97 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-butyl-5-chloro-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 98422466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).