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

C21H24FN5O — CID 90430385

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1nn(C)cc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C21H24FN5O/c1-12-18(11-27(2)26-12)13-3-4-14(19(22)9-13)7-17(10-23)25-21(28)20-15-5-6-16(8-15)24-20/h3-4,9,11,15-17,20,24H,5-8H2,1-2H3,(H,25,28)/t15-,16+,17-,20-/m0/s1
InChIKeyPJLDKVMJPLPBAC-CLWJZODNSA-N
MW381.46 g/mol
LogP2.23
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430385) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430385
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1nn(C)cc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C21H24FN5O/c1-12-18(11-27(2)26-12)13-3-4-14(19(22)9-13)7-17(10-23)25-21(28)20-15-5-6-16(8-15)24-20/h3-4,9,11,15-17,20,24H,5-8H2,1-2H3,(H,25,28)/t15-,16+,17-,20-/m0/s1
InChIKeyPJLDKVMJPLPBAC-CLWJZODNSA-N
XLogP2.23
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430385) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1nn(C)cc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PJLDKVMJPLPBAC-CLWJZODNSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-12-18(11-27(2)26-12)13-3-4-14(19(22)9-13)7-17(10-23)25-21(28)20-15-5-6-16(8-15)24-20/h3-4,9,11,15-17,20,24H,5-8H2,1-2H3,(H,25,28)/t15-,16+,17-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.23, 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-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).