6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide

C28H29FN8O2S2 — CID 144984030

IUPAC6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CN(c4ncc(C(=O)N(C)C)cc4F)C5)cn3)n2)s1
InChIInChI=1S/C28H29FN8O2S2/c1-15-24(41-16(2)32-15)22-14-40-28(33-22)34-23-8-5-17(10-30-23)27(39)37-19-6-7-20(37)13-36(12-19)25-21(29)9-18(11-31-25)26(38)35(3)4/h5,8-11,14,19-20H,6-7,12-13H2,1-4H3,(H,30,33,34)/t19-,20+
InChIKeyRYBHAZBRIPKRMM-BGYRXZFFSA-N
MW592.73 g/mol
LogP4.75
Rot. Bonds6

About 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide

6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide (PubChem CID 144984030) has the molecular formula C28H29FN8O2S2 and a molecular weight of 592.73 g/mol. Its IUPAC name is 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide
PubChem CID144984030
Molecular FormulaC28H29FN8O2S2
Molecular Weight592.73 g/mol
Exact Mass592.18
IUPAC Name6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CN(c4ncc(C(=O)N(C)C)cc4F)C5)cn3)n2)s1
InChIInChI=1S/C28H29FN8O2S2/c1-15-24(41-16(2)32-15)22-14-40-28(33-22)34-23-8-5-17(10-30-23)27(39)37-19-6-7-20(37)13-36(12-19)25-21(29)9-18(11-31-25)26(38)35(3)4/h5,8-11,14,19-20H,6-7,12-13H2,1-4H3,(H,30,33,34)/t19-,20+
InChIKeyRYBHAZBRIPKRMM-BGYRXZFFSA-N
XLogP4.75
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide (CID 144984030) is 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H]5CC[C@H]4CN(c4ncc(C(=O)N(C)C)cc4F)C5)cn3)n2)s1.
What is the InChIKey of 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is RYBHAZBRIPKRMM-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H29FN8O2S2/c1-15-24(41-16(2)32-15)22-14-40-28(33-22)34-23-8-5-17(10-30-23)27(39)37-19-6-7-20(37)13-36(12-19)25-21(29)9-18(11-31-25)26(38)35(3)4/h5,8-11,14,19-20H,6-7,12-13H2,1-4H3,(H,30,33,34)/t19-,20+.
What are the key properties of 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide?
6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 592.73 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 144984030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).