methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate

C27H24F3N5O4S2 — CID 70978453

IUPACmethyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC2(N)c1ncc(-c2cc(S(C)(=O)=O)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
InChIInChI=1S/C27H24F3N5O4S2/c1-39-24(36)16-5-6-19-15(10-16)4-3-8-26(19,31)25-33-14-21(40-25)20-12-18(41(2,37)38)13-23(34-20)35-22-11-17(7-9-32-22)27(28,29)30/h5-7,9-14H,3-4,8,31H2,1-2H3,(H,32,34,35)
InChIKeyJKVPWNCEBIDCQK-UHFFFAOYSA-N
MW603.65 g/mol
LogP5.09
Rot. Bonds6

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

methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 70978453) has the molecular formula C27H24F3N5O4S2 and a molecular weight of 603.65 g/mol. Its IUPAC name is methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
PubChem CID70978453
Molecular FormulaC27H24F3N5O4S2
Molecular Weight603.65 g/mol
Exact Mass603.12
IUPAC Namemethyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC2(N)c1ncc(-c2cc(S(C)(=O)=O)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
InChIInChI=1S/C27H24F3N5O4S2/c1-39-24(36)16-5-6-19-15(10-16)4-3-8-26(19,31)25-33-14-21(40-25)20-12-18(41(2,37)38)13-23(34-20)35-22-11-17(7-9-32-22)27(28,29)30/h5-7,9-14H,3-4,8,31H2,1-2H3,(H,32,34,35)
InChIKeyJKVPWNCEBIDCQK-UHFFFAOYSA-N
XLogP5.09
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The IUPAC name of methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 70978453) is methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC2(N)c1ncc(-c2cc(S(C)(=O)=O)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1.
What is the InChIKey of methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The InChIKey is JKVPWNCEBIDCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4S2/c1-39-24(36)16-5-6-19-15(10-16)4-3-8-26(19,31)25-33-14-21(40-25)20-12-18(41(2,37)38)13-23(34-20)35-22-11-17(7-9-32-22)27(28,29)30/h5-7,9-14H,3-4,8,31H2,1-2H3,(H,32,34,35).
What are the key properties of methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 603.65 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-[5-[4-methylsulfonyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 70978453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).