5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C27H29FN8O2S — CID 59564377

IUPAC5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESC[C@H]1CN(c2ccc(F)cc2C(=O)Nc2nc3c(s2)CN(C)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C27H29FN8O2S/c1-17-13-34(10-11-36(17)24(37)15-35-16-30-21-4-3-8-29-25(21)35)22-6-5-18(28)12-19(22)26(38)32-27-31-20-7-9-33(2)14-23(20)39-27/h3-6,8,12,16-17H,7,9-11,13-15H2,1-2H3,(H,31,32,38)/t17-/m0/s1
InChIKeyQRZSXKPTRLPJCW-KRWDZBQOSA-N
MW548.65 g/mol
LogP3.00
Rot. Bonds5

About 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 59564377) has the molecular formula C27H29FN8O2S and a molecular weight of 548.65 g/mol. Its IUPAC name is 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
PubChem CID59564377
Molecular FormulaC27H29FN8O2S
Molecular Weight548.65 g/mol
Exact Mass548.21
IUPAC Name5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESC[C@H]1CN(c2ccc(F)cc2C(=O)Nc2nc3c(s2)CN(C)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C27H29FN8O2S/c1-17-13-34(10-11-36(17)24(37)15-35-16-30-21-4-3-8-29-25(21)35)22-6-5-18(28)12-19(22)26(38)32-27-31-20-7-9-33(2)14-23(20)39-27/h3-6,8,12,16-17H,7,9-11,13-15H2,1-2H3,(H,31,32,38)/t17-/m0/s1
InChIKeyQRZSXKPTRLPJCW-KRWDZBQOSA-N
XLogP3.00
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The IUPAC name of 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 59564377) is 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The canonical SMILES for 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is C[C@H]1CN(c2ccc(F)cc2C(=O)Nc2nc3c(s2)CN(C)CC3)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The InChIKey is QRZSXKPTRLPJCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29FN8O2S/c1-17-13-34(10-11-36(17)24(37)15-35-16-30-21-4-3-8-29-25(21)35)22-6-5-18(28)12-19(22)26(38)32-27-31-20-7-9-33(2)14-23(20)39-27/h3-6,8,12,16-17H,7,9-11,13-15H2,1-2H3,(H,31,32,38)/t17-/m0/s1.
What are the key properties of 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 548.65 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 59564377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).