(5R)-N-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-carboxamide

C27H21F3N6O2S — CID 86766737

IUPAC(5R)-N-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-carboxamide
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)NC#N)ccc43)s2)c1
InChIInChI=1S/C27H21F3N6O2S/c1-15-9-20(35-23(10-15)36-22-12-18(6-8-32-22)27(28,29)30)21-13-33-25(39-21)26(38)7-2-3-16-11-17(4-5-19(16)26)24(37)34-14-31/h4-6,8-13,38H,2-3,7H2,1H3,(H,34,37)(H,32,35,36)/t26-/m1/s1
InChIKeyUBEWDBOMJPZACU-AREMUKBSSA-N
MW550.57 g/mol
LogP5.45
Rot. Bonds5

About (5R)-N-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-carboxamide

(5R)-N-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-carboxamide (PubChem CID 86766737) has the molecular formula C27H21F3N6O2S and a molecular weight of 550.57 g/mol. Its IUPAC name is (5R)-N-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-carboxamide.

Molecular Properties

Compound Name(5R)-N-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-carboxamide
PubChem CID86766737
Molecular FormulaC27H21F3N6O2S
Molecular Weight550.57 g/mol
Exact Mass550.14
IUPAC Name(5R)-N-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-carboxamide
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)NC#N)ccc43)s2)c1
InChIInChI=1S/C27H21F3N6O2S/c1-15-9-20(35-23(10-15)36-22-12-18(6-8-32-22)27(28,29)30)21-13-33-25(39-21)26(38)7-2-3-16-11-17(4-5-19(16)26)24(37)34-14-31/h4-6,8-13,38H,2-3,7H2,1H3,(H,34,37)(H,32,35,36)/t26-/m1/s1
InChIKeyUBEWDBOMJPZACU-AREMUKBSSA-N
XLogP5.45
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-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-carboxamide?
The IUPAC name of (5R)-N-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-carboxamide (CID 86766737) is (5R)-N-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-carboxamide.
What is the SMILES notation for (5R)-N-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-carboxamide?
The canonical SMILES for (5R)-N-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-carboxamide is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)NC#N)ccc43)s2)c1.
What is the InChIKey of (5R)-N-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-carboxamide?
The InChIKey is UBEWDBOMJPZACU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H21F3N6O2S/c1-15-9-20(35-23(10-15)36-22-12-18(6-8-32-22)27(28,29)30)21-13-33-25(39-21)26(38)7-2-3-16-11-17(4-5-19(16)26)24(37)34-14-31/h4-6,8-13,38H,2-3,7H2,1H3,(H,34,37)(H,32,35,36)/t26-/m1/s1.
What are the key properties of (5R)-N-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-carboxamide?
(5R)-N-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-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-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-carboxamide is sourced from PubChem (CID 86766737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).