N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide

C22H24F4N8O — CID 172988794

IUPACN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide
SMILESC=N/C=N\N(C)c1cnc(C(=O)N(C2CC2)[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2F)cn1
InChIInChI=1S/C22H24F4N8O/c1-27-13-31-32(2)20-11-28-17(10-30-20)21(35)34(15-4-5-15)18-7-8-33(12-16(18)23)19-6-3-14(9-29-19)22(24,25)26/h3,6,9-11,13,15-16,18H,1,4-5,7-8,12H2,2H3/b31-13-/t16-,18+/m0/s1
InChIKeyLRPNMIIMXSUVJI-FPDYLOQKSA-N
MW492.48 g/mol
LogP3.19
Rot. Bonds7

About N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide

N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide (PubChem CID 172988794) has the molecular formula C22H24F4N8O and a molecular weight of 492.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide
PubChem CID172988794
Molecular FormulaC22H24F4N8O
Molecular Weight492.48 g/mol
Exact Mass492.20
IUPAC NameN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide
SMILESC=N/C=N\N(C)c1cnc(C(=O)N(C2CC2)[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2F)cn1
InChIInChI=1S/C22H24F4N8O/c1-27-13-31-32(2)20-11-28-17(10-30-20)21(35)34(15-4-5-15)18-7-8-33(12-16(18)23)19-6-3-14(9-29-19)22(24,25)26/h3,6,9-11,13,15-16,18H,1,4-5,7-8,12H2,2H3/b31-13-/t16-,18+/m0/s1
InChIKeyLRPNMIIMXSUVJI-FPDYLOQKSA-N
XLogP3.19
TPSA90.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
N-cyclopropyl-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 77463574
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
N-[3-(dimethylamino)-3-oxopropyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 155945603
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-6-(2-methylimidazol-1-yl)pyridine-3-carboxamide
CID 78012007

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide (CID 172988794) is N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide is C=N/C=N\N(C)c1cnc(C(=O)N(C2CC2)[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2F)cn1.
What is the InChIKey of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide?
The InChIKey is LRPNMIIMXSUVJI-FPDYLOQKSA-N. The full InChI is InChI=1S/C22H24F4N8O/c1-27-13-31-32(2)20-11-28-17(10-30-20)21(35)34(15-4-5-15)18-7-8-33(12-16(18)23)19-6-3-14(9-29-19)22(24,25)26/h3,6,9-11,13,15-16,18H,1,4-5,7-8,12H2,2H3/b31-13-/t16-,18+/m0/s1.
What are the key properties of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide?
N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide has a molecular weight of 492.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 172988794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).