[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid

C26H21F3N4O4 — CID 69437445

IUPAC[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid
SMILESN#Cc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CNC(=O)O)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C26H21F3N4O4/c27-26(28,29)19-7-15(14-32-25(35)36)8-20(11-19)33-24(34)17-2-1-16-3-4-22(10-18(16)9-17)37-23-5-6-31-21(12-23)13-30/h3-8,10-12,17,32H,1-2,9,14H2,(H,33,34)(H,35,36)
InChIKeyDRQACTWDSQNVPD-UHFFFAOYSA-N
MW510.47 g/mol
LogP5.28
Rot. Bonds6

About [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid

[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid (PubChem CID 69437445) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid
PubChem CID69437445
Molecular FormulaC26H21F3N4O4
Molecular Weight510.47 g/mol
Exact Mass510.15
IUPAC Name[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid
SMILESN#Cc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CNC(=O)O)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C26H21F3N4O4/c27-26(28,29)19-7-15(14-32-25(35)36)8-20(11-19)33-24(34)17-2-1-16-3-4-22(10-18(16)9-17)37-23-5-6-31-21(12-23)13-30/h3-8,10-12,17,32H,1-2,9,14H2,(H,33,34)(H,35,36)
InChIKeyDRQACTWDSQNVPD-UHFFFAOYSA-N
XLogP5.28
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid?
The IUPAC name of [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid (CID 69437445) is [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid?
The canonical SMILES for [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid is N#Cc1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CNC(=O)O)cc(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid?
The InChIKey is DRQACTWDSQNVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c27-26(28,29)19-7-15(14-32-25(35)36)8-20(11-19)33-24(34)17-2-1-16-3-4-22(10-18(16)9-17)37-23-5-6-31-21(12-23)13-30/h3-8,10-12,17,32H,1-2,9,14H2,(H,33,34)(H,35,36).
What are the key properties of [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid?
[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid has a molecular weight of 510.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methylcarbamic acid is sourced from PubChem (CID 69437445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).