3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal

C18H18F3N5O — CID 174106919

IUPAC3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal
SMILESO=CC=CN1CCC(c2nccnc2Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)14-2-3-15(24-12-14)25-17-16(22-6-7-23-17)13-4-9-26(10-5-13)8-1-11-27/h1-3,6-8,11-13H,4-5,9-10H2,(H,23,24,25)
InChIKeyDFKFKVFGEZYCTJ-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.53
Rot. Bonds5

About 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal

3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal (PubChem CID 174106919) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal
PubChem CID174106919
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal
SMILESO=CC=CN1CCC(c2nccnc2Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)14-2-3-15(24-12-14)25-17-16(22-6-7-23-17)13-4-9-26(10-5-13)8-1-11-27/h1-3,6-8,11-13H,4-5,9-10H2,(H,23,24,25)
InChIKeyDFKFKVFGEZYCTJ-UHFFFAOYSA-N
XLogP3.53
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine
CID 169204837
3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal
CID 174106578
3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal
CID 174106696
2-methyl-1-[4-[3-(pyrazin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95822153
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoic acid
CID 60862551
3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175289207
N-[2-(aminomethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 63765889
[5-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 1477642
N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 2097688
N-(3-cyclopropylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 115637573
N-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-amine
CID 78908037

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal?
The IUPAC name of 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal (CID 174106919) is 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal.
What is the SMILES notation for 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal?
The canonical SMILES for 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal is O=CC=CN1CCC(c2nccnc2Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal?
The InChIKey is DFKFKVFGEZYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)14-2-3-15(24-12-14)25-17-16(22-6-7-23-17)13-4-9-26(10-5-13)8-1-11-27/h1-3,6-8,11-13H,4-5,9-10H2,(H,23,24,25).
What are the key properties of 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal?
3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal has a molecular weight of 377.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal is sourced from PubChem (CID 174106919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).