5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C28H26F3N5O3 — CID 118464767

IUPAC5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCOc1cc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(Cc4ccccn4)CC3)o2)ccn1
InChIInChI=1S/C28H26F3N5O3/c1-38-26-16-19(9-11-33-26)24-7-8-25(39-24)27(37)34-22-17-20(28(29,30)31)5-6-23(22)36-14-12-35(13-15-36)18-21-4-2-3-10-32-21/h2-11,16-17H,12-15,18H2,1H3,(H,34,37)
InChIKeyCRVLSPVCOJDAJT-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.34
Rot. Bonds7

About 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 118464767) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID118464767
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCOc1cc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(Cc4ccccn4)CC3)o2)ccn1
InChIInChI=1S/C28H26F3N5O3/c1-38-26-16-19(9-11-33-26)24-7-8-25(39-24)27(37)34-22-17-20(28(29,30)31)5-6-23(22)36-14-12-35(13-15-36)18-21-4-2-3-10-32-21/h2-11,16-17H,12-15,18H2,1H3,(H,34,37)
InChIKeyCRVLSPVCOJDAJT-UHFFFAOYSA-N
XLogP5.34
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 118464767) is 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is COc1cc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(Cc4ccccn4)CC3)o2)ccn1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is CRVLSPVCOJDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-38-26-16-19(9-11-33-26)24-7-8-25(39-24)27(37)34-22-17-20(28(29,30)31)5-6-23(22)36-14-12-35(13-15-36)18-21-4-2-3-10-32-21/h2-11,16-17H,12-15,18H2,1H3,(H,34,37).
What are the key properties of 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-pyridinyl)-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 118464767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).