(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine

C22H30F2N4O — CID 164857603

IUPAC(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
SMILESCc1cc(C#CCN2CCC(F)(F)CC2)cnc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C22H30F2N4O/c1-17-13-18(5-4-9-28-10-7-22(23,24)8-11-28)14-27-21(17)20(25)16-26-15-19-6-2-3-12-29-19/h13-14,16,19,26H,2-3,6-12,15,25H2,1H3/b20-16-
InChIKeyIQYJZVZHODPDOB-SILNSSARSA-N
MW404.51 g/mol
LogP2.89
Rot. Bonds5

About (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine

(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine (PubChem CID 164857603) has the molecular formula C22H30F2N4O and a molecular weight of 404.51 g/mol. Its IUPAC name is (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
PubChem CID164857603
Molecular FormulaC22H30F2N4O
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
SMILESCc1cc(C#CCN2CCC(F)(F)CC2)cnc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C22H30F2N4O/c1-17-13-18(5-4-9-28-10-7-22(23,24)8-11-28)14-27-21(17)20(25)16-26-15-19-6-2-3-12-29-19/h13-14,16,19,26H,2-3,6-12,15,25H2,1H3/b20-16-
InChIKeyIQYJZVZHODPDOB-SILNSSARSA-N
XLogP2.89
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857924
(Z)-1-(4-but-1-ynyl-2-methylphenyl)-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164858003
(Z)-1-[5-(3,3-dimethylazetidin-1-yl)-3-propan-2-yl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857067
1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
CID 164857486
(Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
CID 164857234
(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857749
(2E)-2-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-methyl-2-pyridinyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857981
(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857557
(Z)-1-[2-methyl-4-(2-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857170
(Z)-1-[4-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857931
N-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]-2-cyclopropylacetamide
CID 164857676
5,6-dimethyl-N-(oxan-2-ylmethyl)-1,2,4-triazin-3-amine
CID 114448388

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The IUPAC name of (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine (CID 164857603) is (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The canonical SMILES for (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine is Cc1cc(C#CCN2CCC(F)(F)CC2)cnc1/C(N)=C/NCC1CCCCO1.
What is the InChIKey of (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The InChIKey is IQYJZVZHODPDOB-SILNSSARSA-N. The full InChI is InChI=1S/C22H30F2N4O/c1-17-13-18(5-4-9-28-10-7-22(23,24)8-11-28)14-27-21(17)20(25)16-26-15-19-6-2-3-12-29-19/h13-14,16,19,26H,2-3,6-12,15,25H2,1H3/b20-16-.
What are the key properties of (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine has a molecular weight of 404.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine is sourced from PubChem (CID 164857603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).