(2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C14H16F3N5O — CID 95625611

IUPAC(2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1nnc(N2CCC[C@H]2C(=O)NCC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C14H16F3N5O/c1-8-9(2)20-21-12(10(8)6-18)22-5-3-4-11(22)13(23)19-7-14(15,16)17/h11H,3-5,7H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyCHTRWEVQIWBCKL-NSHDSACASA-N
MW327.31 g/mol
LogP1.61
Rot. Bonds3

About (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 95625611) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID95625611
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name(2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1nnc(N2CCC[C@H]2C(=O)NCC(F)(F)F)c(C#N)c1C
InChIInChI=1S/C14H16F3N5O/c1-8-9(2)20-21-12(10(8)6-18)22-5-3-4-11(22)13(23)19-7-14(15,16)17/h11H,3-5,7H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyCHTRWEVQIWBCKL-NSHDSACASA-N
XLogP1.61
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 95625611) is (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cc1nnc(N2CCC[C@H]2C(=O)NCC(F)(F)F)c(C#N)c1C.
What is the InChIKey of (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is CHTRWEVQIWBCKL-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-8-9(2)20-21-12(10(8)6-18)22-5-3-4-11(22)13(23)19-7-14(15,16)17/h11H,3-5,7H2,1-2H3,(H,19,23)/t11-/m0/s1.
What are the key properties of (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-cyano-5,6-dimethylpyridazin-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95625611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).