[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone

C18H21F3N4O2 — CID 167838500

IUPAC[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
SMILESCn1cc(C2CN(C(=O)c3ccc(OCC(F)(F)F)cn3)CC2(C)C)cn1
InChIInChI=1S/C18H21F3N4O2/c1-17(2)10-25(9-14(17)12-6-23-24(3)8-12)16(26)15-5-4-13(7-22-15)27-11-18(19,20)21/h4-8,14H,9-11H2,1-3H3
InChIKeyPBTLUNVNXVXMPJ-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.02
Rot. Bonds4

About [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone

[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone (PubChem CID 167838500) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
PubChem CID167838500
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
SMILESCn1cc(C2CN(C(=O)c3ccc(OCC(F)(F)F)cn3)CC2(C)C)cn1
InChIInChI=1S/C18H21F3N4O2/c1-17(2)10-25(9-14(17)12-6-23-24(3)8-12)16(26)15-5-4-13(7-22-15)27-11-18(19,20)21/h4-8,14H,9-11H2,1-3H3
InChIKeyPBTLUNVNXVXMPJ-UHFFFAOYSA-N
XLogP3.02
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 138039211
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
CID 154802217
cyclopropylmethyl 3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxylate
CID 167879364
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
CID 167815112
tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate
CID 167973544
[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 139011008
1-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 138005162
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 126440527
tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 167848474
3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 167902135
N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
CID 167799155

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The IUPAC name of [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone (CID 167838500) is [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The canonical SMILES for [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone is Cn1cc(C2CN(C(=O)c3ccc(OCC(F)(F)F)cn3)CC2(C)C)cn1.
What is the InChIKey of [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The InChIKey is PBTLUNVNXVXMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-17(2)10-25(9-14(17)12-6-23-24(3)8-12)16(26)15-5-4-13(7-22-15)27-11-18(19,20)21/h4-8,14H,9-11H2,1-3H3.
What are the key properties of [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone has a molecular weight of 382.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 167838500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).