4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

C24H23F6N7O2 — CID 10076362

IUPAC4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(Oc1cccnc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccnc(N)n1
InChIInChI=1S/C24H23F6N7O2/c1-14(18-4-6-33-21(31)35-18)39-19-3-2-5-32-20(19)36-7-9-37(10-8-36)22(38)34-17-12-15(23(25,26)27)11-16(13-17)24(28,29)30/h2-6,11-14H,7-10H2,1H3,(H,34,38)(H2,31,33,35)
InChIKeyPJGVAYKBLSUYIA-UHFFFAOYSA-N
MW555.48 g/mol
LogP4.99
Rot. Bonds5

About 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10076362) has the molecular formula C24H23F6N7O2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10076362
Molecular FormulaC24H23F6N7O2
Molecular Weight555.48 g/mol
Exact Mass555.18
IUPAC Name4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(Oc1cccnc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccnc(N)n1
InChIInChI=1S/C24H23F6N7O2/c1-14(18-4-6-33-21(31)35-18)39-19-3-2-5-32-20(19)36-7-9-37(10-8-36)22(38)34-17-12-15(23(25,26)27)11-16(13-17)24(28,29)30/h2-6,11-14H,7-10H2,1H3,(H,34,38)(H2,31,33,35)
InChIKeyPJGVAYKBLSUYIA-UHFFFAOYSA-N
XLogP4.99
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10076362) is 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(Oc1cccnc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)c1ccnc(N)n1.
What is the InChIKey of 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is PJGVAYKBLSUYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N7O2/c1-14(18-4-6-33-21(31)35-18)39-19-3-2-5-32-20(19)36-7-9-37(10-8-36)22(38)34-17-12-15(23(25,26)27)11-16(13-17)24(28,29)30/h2-6,11-14H,7-10H2,1H3,(H,34,38)(H2,31,33,35).
What are the key properties of 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-aminopyrimidin-4-yl)ethoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10076362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).