(5R)-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-1-carboxylic acid

C27H23F3N4O3S — CID 70978548

IUPAC(5R)-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-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCCc4c(C(=O)O)cccc43)s2)c1
InChIInChI=1S/C27H23F3N4O3S/c1-15-11-20(33-23(12-15)34-22-13-16(8-10-31-22)27(28,29)30)21-14-32-25(38-21)26(37)9-3-2-5-17-18(24(35)36)6-4-7-19(17)26/h4,6-8,10-14,37H,2-3,5,9H2,1H3,(H,35,36)(H,31,33,34)/t26-/m1/s1
InChIKeyRWYMEAPOCNGJHR-AREMUKBSSA-N
MW540.57 g/mol
LogP6.33
Rot. Bonds5

About (5R)-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-1-carboxylic acid

(5R)-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-1-carboxylic acid (PubChem CID 70978548) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is (5R)-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-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-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-1-carboxylic acid
PubChem CID70978548
Molecular FormulaC27H23F3N4O3S
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC Name(5R)-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-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCCc4c(C(=O)O)cccc43)s2)c1
InChIInChI=1S/C27H23F3N4O3S/c1-15-11-20(33-23(12-15)34-22-13-16(8-10-31-22)27(28,29)30)21-14-32-25(38-21)26(37)9-3-2-5-17-18(24(35)36)6-4-7-19(17)26/h4,6-8,10-14,37H,2-3,5,9H2,1H3,(H,35,36)(H,31,33,34)/t26-/m1/s1
InChIKeyRWYMEAPOCNGJHR-AREMUKBSSA-N
XLogP6.33
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R)-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-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-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-1-carboxylic acid?
The IUPAC name of (5R)-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-1-carboxylic acid (CID 70978548) is (5R)-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-1-carboxylic acid.
What is the SMILES notation for (5R)-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-1-carboxylic acid?
The canonical SMILES for (5R)-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-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCCc4c(C(=O)O)cccc43)s2)c1.
What is the InChIKey of (5R)-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-1-carboxylic acid?
The InChIKey is RWYMEAPOCNGJHR-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c1-15-11-20(33-23(12-15)34-22-13-16(8-10-31-22)27(28,29)30)21-14-32-25(38-21)26(37)9-3-2-5-17-18(24(35)36)6-4-7-19(17)26/h4,6-8,10-14,37H,2-3,5,9H2,1H3,(H,35,36)(H,31,33,34)/t26-/m1/s1.
What are the key properties of (5R)-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-1-carboxylic acid?
(5R)-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-1-carboxylic acid has a molecular weight of 540.57 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-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-1-carboxylic acid is sourced from PubChem (CID 70978548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).