1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

C27H20F3N5O3S — CID 70978004

IUPAC1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCCc4c3ccc(C(=O)O)c4C#N)s2)c1
InChIInChI=1S/C27H20F3N5O3S/c1-14-9-20(34-23(10-14)35-22-11-15(6-8-32-22)27(28,29)30)21-13-33-25(39-21)26(38)7-2-3-16-18(12-31)17(24(36)37)4-5-19(16)26/h4-6,8-11,13,38H,2-3,7H2,1H3,(H,36,37)(H,32,34,35)
InChIKeyQKZPKSVDOCPZRM-UHFFFAOYSA-N
MW551.55 g/mol
LogP5.81
Rot. Bonds5

About 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid

1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70978004) has the molecular formula C27H20F3N5O3S and a molecular weight of 551.55 g/mol. Its IUPAC name is 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70978004
Molecular FormulaC27H20F3N5O3S
Molecular Weight551.55 g/mol
Exact Mass551.12
IUPAC Name1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCCc4c3ccc(C(=O)O)c4C#N)s2)c1
InChIInChI=1S/C27H20F3N5O3S/c1-14-9-20(34-23(10-14)35-22-11-15(6-8-32-22)27(28,29)30)21-13-33-25(39-21)26(38)7-2-3-16-18(12-31)17(24(36)37)4-5-19(16)26/h4-6,8-11,13,38H,2-3,7H2,1H3,(H,36,37)(H,32,34,35)
InChIKeyQKZPKSVDOCPZRM-UHFFFAOYSA-N
XLogP5.81
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70978004) is 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCCc4c3ccc(C(=O)O)c4C#N)s2)c1.
What is the InChIKey of 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is QKZPKSVDOCPZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O3S/c1-14-9-20(34-23(10-14)35-22-11-15(6-8-32-22)27(28,29)30)21-13-33-25(39-21)26(38)7-2-3-16-18(12-31)17(24(36)37)4-5-19(16)26/h4-6,8-11,13,38H,2-3,7H2,1H3,(H,36,37)(H,32,34,35).
What are the key properties of 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 551.55 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70978004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).