(5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide

C29H28N8O2S — CID 75201396

IUPAC(5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide
SMILESCc1cc(Nc2cc(-c3cn[nH]n3)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)N(C)C)ccc43)s2)c1
InChIInChI=1S/C29H28N8O2S/c1-17-11-22(33-26(12-17)34-25-14-19(8-10-30-25)23-15-32-36-35-23)24-16-31-28(40-24)29(39)9-4-5-18-13-20(6-7-21(18)29)27(38)37(2)3/h6-8,10-16,39H,4-5,9H2,1-3H3,(H,30,33,34)(H,32,35,36)/t29-/m1/s1
InChIKeyLBPBDNLECKDAFE-GDLZYMKVSA-N
MW552.66 g/mol
LogP4.71
Rot. Bonds6

About (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide

(5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide (PubChem CID 75201396) has the molecular formula C29H28N8O2S and a molecular weight of 552.66 g/mol. Its IUPAC name is (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide
PubChem CID75201396
Molecular FormulaC29H28N8O2S
Molecular Weight552.66 g/mol
Exact Mass552.21
IUPAC Name(5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide
SMILESCc1cc(Nc2cc(-c3cn[nH]n3)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)N(C)C)ccc43)s2)c1
InChIInChI=1S/C29H28N8O2S/c1-17-11-22(33-26(12-17)34-25-14-19(8-10-30-25)23-15-32-36-35-23)24-16-31-28(40-24)29(39)9-4-5-18-13-20(6-7-21(18)29)27(38)37(2)3/h6-8,10-16,39H,4-5,9H2,1-3H3,(H,30,33,34)(H,32,35,36)/t29-/m1/s1
InChIKeyLBPBDNLECKDAFE-GDLZYMKVSA-N
XLogP4.71
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide?
The IUPAC name of (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide (CID 75201396) is (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide.
What is the SMILES notation for (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide?
The canonical SMILES for (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide is Cc1cc(Nc2cc(-c3cn[nH]n3)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)N(C)C)ccc43)s2)c1.
What is the InChIKey of (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide?
The InChIKey is LBPBDNLECKDAFE-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28N8O2S/c1-17-11-22(33-26(12-17)34-25-14-19(8-10-30-25)23-15-32-36-35-23)24-16-31-28(40-24)29(39)9-4-5-18-13-20(6-7-21(18)29)27(38)37(2)3/h6-8,10-16,39H,4-5,9H2,1-3H3,(H,30,33,34)(H,32,35,36)/t29-/m1/s1.
What are the key properties of (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide?
(5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide has a molecular weight of 552.66 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-N,N-dimethyl-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide is sourced from PubChem (CID 75201396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).