(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

C26H22F3N5O2S — CID 86766742

IUPAC(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
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@]3(N)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C26H22F3N5O2S/c1-14-9-19(33-22(10-14)34-21-12-17(6-8-31-21)26(27,28)29)20-13-32-24(37-20)25(30)7-2-3-15-11-16(23(35)36)4-5-18(15)25/h4-6,8-13H,2-3,7,30H2,1H3,(H,35,36)(H,31,33,34)/t25-/m0/s1
InChIKeyREBVQEZFKMRYTN-VWLOTQADSA-N
MW525.56 g/mol
LogP5.91
Rot. Bonds5

About (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

(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 (PubChem CID 86766742) has the molecular formula C26H22F3N5O2S and a molecular weight of 525.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86766742
Molecular FormulaC26H22F3N5O2S
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Name(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
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@]3(N)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C26H22F3N5O2S/c1-14-9-19(33-22(10-14)34-21-12-17(6-8-31-21)26(27,28)29)20-13-32-24(37-20)25(30)7-2-3-15-11-16(23(35)36)4-5-18(15)25/h4-6,8-13H,2-3,7,30H2,1H3,(H,35,36)(H,31,33,34)/t25-/m0/s1
InChIKeyREBVQEZFKMRYTN-VWLOTQADSA-N
XLogP5.91
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@]3(N)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of (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?
The InChIKey is REBVQEZFKMRYTN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22F3N5O2S/c1-14-9-19(33-22(10-14)34-21-12-17(6-8-31-21)26(27,28)29)20-13-32-24(37-20)25(30)7-2-3-15-11-16(23(35)36)4-5-18(15)25/h4-6,8-13H,2-3,7,30H2,1H3,(H,35,36)(H,31,33,34)/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.56 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86766742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).