(1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C22H27N5O2 — CID 169414735

IUPAC(1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NCc2ccccn2)C[C@H]2CC[C@@H]1N2C(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C22H27N5O2/c1-2-22(21(29)24-13-14-6-3-4-11-23-14)12-15-9-10-18(22)27(15)20(28)19-16-7-5-8-17(16)25-26-19/h3-4,6,11,15,18H,2,5,7-10,12-13H2,1H3,(H,24,29)(H,25,26)/t15-,18+,22+/m1/s1
InChIKeyZWBAUWUGDBBIPD-QRFQSNJMSA-N
MW393.49 g/mol
LogP2.38
Rot. Bonds5

About (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169414735) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169414735
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NCc2ccccn2)C[C@H]2CC[C@@H]1N2C(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C22H27N5O2/c1-2-22(21(29)24-13-14-6-3-4-11-23-14)12-15-9-10-18(22)27(15)20(28)19-16-7-5-8-17(16)25-26-19/h3-4,6,11,15,18H,2,5,7-10,12-13H2,1H3,(H,24,29)(H,25,26)/t15-,18+,22+/m1/s1
InChIKeyZWBAUWUGDBBIPD-QRFQSNJMSA-N
XLogP2.38
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2R,4S)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(3-pyridin-3-ylpropanoyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154563589
N-(2-pyridin-2-ylethyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 71700787
15-ethyl-N-(pyridin-2-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 142853960
(1S,2S,4R)-2-ethyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169411270
(1R,2R,4S)-N-(cyclohexen-1-ylmethyl)-2-ethyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154566603
(1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169418740
(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110674214
N-(azepan-4-yl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;hydrochloride
CID 126777867
[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 98067046
[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 95842777
(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 131692142
(1R,2R,4S)-2-ethyl-7-[(4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154571655

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169414735) is (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@]1(C(=O)NCc2ccccn2)C[C@H]2CC[C@@H]1N2C(=O)c1n[nH]c2c1CCC2.
What is the InChIKey of (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZWBAUWUGDBBIPD-QRFQSNJMSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-2-22(21(29)24-13-14-6-3-4-11-23-14)12-15-9-10-18(22)27(15)20(28)19-16-7-5-8-17(16)25-26-19/h3-4,6,11,15,18H,2,5,7-10,12-13H2,1H3,(H,24,29)(H,25,26)/t15-,18+,22+/m1/s1.
What are the key properties of (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-ethyl-N-(pyridin-2-ylmethyl)-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169414735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).