1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C22H25F3N6O3 — CID 171927191

IUPAC1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESN#CC1CCN(C(=O)[C@@H](N)C2(C(F)(F)F)CC2)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12
InChIInChI=1S/C12H16F3N3O.C10H9N3O2/c13-12(14,15)11(3-4-11)9(17)10(19)18-5-1-8(7-16)2-6-18;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9H,1-6,17H2;3-5H,1-2H2,(H,11,12)(H,14,15)/t9-;/m1./s1
InChIKeyRNIZJADQVNDHSB-SBSPUUFOSA-N
MW478.48 g/mol
LogP2.95
Rot. Bonds4

About 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 171927191) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID171927191
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESN#CC1CCN(C(=O)[C@@H](N)C2(C(F)(F)F)CC2)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12
InChIInChI=1S/C12H16F3N3O.C10H9N3O2/c13-12(14,15)11(3-4-11)9(17)10(19)18-5-1-8(7-16)2-6-18;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9H,1-6,17H2;3-5H,1-2H2,(H,11,12)(H,14,15)/t9-;/m1./s1
InChIKeyRNIZJADQVNDHSB-SBSPUUFOSA-N
XLogP2.95
TPSA148.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 171927191) is 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is N#CC1CCN(C(=O)[C@@H](N)C2(C(F)(F)F)CC2)CC1.O=C(O)c1c[nH]c2ncc(C3CC3)nc12.
What is the InChIKey of 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is RNIZJADQVNDHSB-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H16F3N3O.C10H9N3O2/c13-12(14,15)11(3-4-11)9(17)10(19)18-5-1-8(7-16)2-6-18;14-10(15)6-3-11-9-8(6)13-7(4-12-9)5-1-2-5/h8-9H,1-6,17H2;3-5H,1-2H2,(H,11,12)(H,14,15)/t9-;/m1./s1.
What are the key properties of 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 478.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-2-[1-(trifluoromethyl)cyclopropyl]acetyl]piperidine-4-carbonitrile;2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 171927191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).