(5R)-N-cyclopropylsulfonyl-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

C29H26F3N5O4S2 — CID 86766735

IUPAC(5R)-N-cyclopropylsulfonyl-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)NS(=O)(=O)C5CC5)ccc43)s2)c1
InChIInChI=1S/C29H26F3N5O4S2/c1-16-11-22(35-25(12-16)36-24-14-19(8-10-33-24)29(30,31)32)23-15-34-27(42-23)28(39)9-2-3-17-13-18(4-7-21(17)28)26(38)37-43(40,41)20-5-6-20/h4,7-8,10-15,20,39H,2-3,5-6,9H2,1H3,(H,37,38)(H,33,35,36)/t28-/m1/s1
InChIKeyALRGXDCFURSIAF-MUUNZHRXSA-N
MW629.69 g/mol
LogP5.47
Rot. Bonds7

About (5R)-N-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 86766735) has the molecular formula C29H26F3N5O4S2 and a molecular weight of 629.69 g/mol. Its IUPAC name is (5R)-N-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 CID86766735
Molecular FormulaC29H26F3N5O4S2
Molecular Weight629.69 g/mol
Exact Mass629.14
IUPAC Name(5R)-N-cyclopropylsulfonyl-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)NS(=O)(=O)C5CC5)ccc43)s2)c1
InChIInChI=1S/C29H26F3N5O4S2/c1-16-11-22(35-25(12-16)36-24-14-19(8-10-33-24)29(30,31)32)23-15-34-27(42-23)28(39)9-2-3-17-13-18(4-7-21(17)28)26(38)37-43(40,41)20-5-6-20/h4,7-8,10-15,20,39H,2-3,5-6,9H2,1H3,(H,37,38)(H,33,35,36)/t28-/m1/s1
InChIKeyALRGXDCFURSIAF-MUUNZHRXSA-N
XLogP5.47
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 86766735) is (5R)-N-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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)NS(=O)(=O)C5CC5)ccc43)s2)c1.
What is the InChIKey of (5R)-N-cyclopropylsulfonyl-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 ALRGXDCFURSIAF-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H26F3N5O4S2/c1-16-11-22(35-25(12-16)36-24-14-19(8-10-33-24)29(30,31)32)23-15-34-27(42-23)28(39)9-2-3-17-13-18(4-7-21(17)28)26(38)37-43(40,41)20-5-6-20/h4,7-8,10-15,20,39H,2-3,5-6,9H2,1H3,(H,37,38)(H,33,35,36)/t28-/m1/s1.
What are the key properties of (5R)-N-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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 629.69 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-cyclopropylsulfonyl-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 86766735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).