(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H23N5O — CID 89471738

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCn1nccc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H23N5O/c1-25-18(8-9-22-25)14-4-2-13(3-5-14)10-17(12-21)24-20(26)19-15-6-7-16(11-15)23-19/h2-5,8-9,15-17,19,23H,6-7,10-11H2,1H3,(H,24,26)/t15-,16+,17-,19-/m0/s1
InChIKeyQRYREAKHSGSKLT-ZMMAXQRCSA-N
MW349.44 g/mol
LogP1.78
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471738) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471738
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCn1nccc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H23N5O/c1-25-18(8-9-22-25)14-4-2-13(3-5-14)10-17(12-21)24-20(26)19-15-6-7-16(11-15)23-19/h2-5,8-9,15-17,19,23H,6-7,10-11H2,1H3,(H,24,26)/t15-,16+,17-,19-/m0/s1
InChIKeyQRYREAKHSGSKLT-ZMMAXQRCSA-N
XLogP1.78
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 73349143
2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pyrazole-3-carboxamide
CID 24791246
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 24818965
(4-(1-(((1,5-dimethyl-1H-pyrazol-4-yl)methylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-1-isopropyl-4-phenylpyrrolidin-3-yl)methanone
CID 44442965
(S)-1-((3R,4R)-1-(4-(1-methyl-1H-pyrazol-5-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile
CID 44443348
N-[(2S)-1-(cyanomethylamino)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 45272742
N-[1-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]ethyl]-2-(4-propan-2-ylphenyl)acetamide
CID 145976394
N-[2-(3-phenylpyrazol-1-yl)ethyl]cyclopentanecarboxamide
CID 123225257
(2R)-2-[2-(4-cyanophenyl)ethylamino]-N-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-phenylacetamide
CID 156013603
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylindazol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471740
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471802
(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-pyridazin-4-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471940

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471738) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cn1nccc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QRYREAKHSGSKLT-ZMMAXQRCSA-N. The full InChI is InChI=1S/C20H23N5O/c1-25-18(8-9-22-25)14-4-2-13(3-5-14)10-17(12-21)24-20(26)19-15-6-7-16(11-15)23-19/h2-5,8-9,15-17,19,23H,6-7,10-11H2,1H3,(H,24,26)/t15-,16+,17-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).