(5R)-1-fluoro-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

C26H20F4N4O3S — CID 75201502

IUPAC(5R)-1-fluoro-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([C@@]3(O)CCCc4c3ccc(C(=O)O)c4F)s2)c1
InChIInChI=1S/C26H20F4N4O3S/c1-13-9-18(33-21(10-13)34-20-11-14(6-8-31-20)26(28,29)30)19-12-32-24(38-19)25(37)7-2-3-15-17(25)5-4-16(22(15)27)23(35)36/h4-6,8-12,37H,2-3,7H2,1H3,(H,35,36)(H,31,33,34)/t25-/m1/s1
InChIKeyDHVKLFWCPRLPCU-RUZDIDTESA-N
MW544.53 g/mol
LogP6.08
Rot. Bonds5

About (5R)-1-fluoro-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

(5R)-1-fluoro-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 75201502) has the molecular formula C26H20F4N4O3S and a molecular weight of 544.53 g/mol. Its IUPAC name is (5R)-1-fluoro-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 Name(5R)-1-fluoro-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 CID75201502
Molecular FormulaC26H20F4N4O3S
Molecular Weight544.53 g/mol
Exact Mass544.12
IUPAC Name(5R)-1-fluoro-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([C@@]3(O)CCCc4c3ccc(C(=O)O)c4F)s2)c1
InChIInChI=1S/C26H20F4N4O3S/c1-13-9-18(33-21(10-13)34-20-11-14(6-8-31-20)26(28,29)30)19-12-32-24(38-19)25(37)7-2-3-15-17(25)5-4-16(22(15)27)23(35)36/h4-6,8-12,37H,2-3,7H2,1H3,(H,35,36)(H,31,33,34)/t25-/m1/s1
InChIKeyDHVKLFWCPRLPCU-RUZDIDTESA-N
XLogP6.08
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R)-1-fluoro-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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Launch Full Analysis

Related Compounds

(5R)-5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 89485902
5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 89485749
(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766732
(5R)-3-chloro-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 75201553
methyl (5R)-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-carboxylate
CID 86680803
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;methyl 1-bromo-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-carboxylate;2,2,2-trifluoroacetic acid
CID 158093293
(5S)-5-amino-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 86766742
[(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid
CID 71002363
5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2H-tetrazol-5-yl)-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 71464868
5-acetamido-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;2,2,2-trifluoroacetic acid
CID 172682969
[(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium
CID 162568565
(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 89485871

Frequently Asked Questions

What is the IUPAC name of (5R)-1-fluoro-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 (5R)-1-fluoro-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 75201502) is (5R)-1-fluoro-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 (5R)-1-fluoro-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 (5R)-1-fluoro-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([C@@]3(O)CCCc4c3ccc(C(=O)O)c4F)s2)c1.
What is the InChIKey of (5R)-1-fluoro-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 DHVKLFWCPRLPCU-RUZDIDTESA-N. The full InChI is InChI=1S/C26H20F4N4O3S/c1-13-9-18(33-21(10-13)34-20-11-14(6-8-31-20)26(28,29)30)19-12-32-24(38-19)25(37)7-2-3-15-17(25)5-4-16(22(15)27)23(35)36/h4-6,8-12,37H,2-3,7H2,1H3,(H,35,36)(H,31,33,34)/t25-/m1/s1.
What are the key properties of (5R)-1-fluoro-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?
(5R)-1-fluoro-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 544.53 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-fluoro-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 75201502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).