5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine

C27H34F3N5O — CID 71096586

IUPAC5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
SMILESCCN(CC)CCOc1cncc(/C(=C\N)Cc2ccc(NCC3C=CC(C(F)(F)F)=CC3)nc2)c1
InChIInChI=1S/C27H34F3N5O/c1-3-35(4-2)11-12-36-25-14-23(18-32-19-25)22(15-31)13-21-7-10-26(34-17-21)33-16-20-5-8-24(9-6-20)27(28,29)30/h5,7-10,14-15,17-20H,3-4,6,11-13,16,31H2,1-2H3,(H,33,34)/b22-15-
InChIKeyDBNLAGQJNORHTQ-JCMHNJIXSA-N
MW501.60 g/mol
LogP5.22
Rot. Bonds12

About 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine

5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine (PubChem CID 71096586) has the molecular formula C27H34F3N5O and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
PubChem CID71096586
Molecular FormulaC27H34F3N5O
Molecular Weight501.60 g/mol
Exact Mass501.27
IUPAC Name5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
SMILESCCN(CC)CCOc1cncc(/C(=C\N)Cc2ccc(NCC3C=CC(C(F)(F)F)=CC3)nc2)c1
InChIInChI=1S/C27H34F3N5O/c1-3-35(4-2)11-12-36-25-14-23(18-32-19-25)22(15-31)13-21-7-10-26(34-17-21)33-16-20-5-8-24(9-6-20)27(28,29)30/h5,7-10,14-15,17-20H,3-4,6,11-13,16,31H2,1-2H3,(H,33,34)/b22-15-
InChIKeyDBNLAGQJNORHTQ-JCMHNJIXSA-N
XLogP5.22
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine (CID 71096586) is 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine is CCN(CC)CCOc1cncc(/C(=C\N)Cc2ccc(NCC3C=CC(C(F)(F)F)=CC3)nc2)c1.
What is the InChIKey of 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
The InChIKey is DBNLAGQJNORHTQ-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H34F3N5O/c1-3-35(4-2)11-12-36-25-14-23(18-32-19-25)22(15-31)13-21-7-10-26(34-17-21)33-16-20-5-8-24(9-6-20)27(28,29)30/h5,7-10,14-15,17-20H,3-4,6,11-13,16,31H2,1-2H3,(H,33,34)/b22-15-.
What are the key properties of 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine?
5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine has a molecular weight of 501.60 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 71096586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).