N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C26H30ClFN6O3S — CID 44520913

IUPACN-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4c(F)c(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C26H30ClFN6O3S/c1-33(2)26(37)13-4-6-17(30-23(35)20-11-14-16(29-20)7-5-15(27)22(14)28)19(10-13)31-24(36)25-32-18-8-9-34(3)12-21(18)38-25/h5,7,11,13,17,19,29H,4,6,8-10,12H2,1-3H3,(H,30,35)(H,31,36)/t13-,17?,19+/m0/s1
InChIKeyVEJHUCHPLUJJEC-QSGLPIRPSA-N
MW561.08 g/mol
LogP3.19
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 44520913) has the molecular formula C26H30ClFN6O3S and a molecular weight of 561.08 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID44520913
Molecular FormulaC26H30ClFN6O3S
Molecular Weight561.08 g/mol
Exact Mass560.18
IUPAC NameN-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4c(F)c(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C26H30ClFN6O3S/c1-33(2)26(37)13-4-6-17(30-23(35)20-11-14-16(29-20)7-5-15(27)22(14)28)19(10-13)31-24(36)25-32-18-8-9-34(3)12-21(18)38-25/h5,7,11,13,17,19,29H,4,6,8-10,12H2,1-3H3,(H,30,35)(H,31,36)/t13-,17?,19+/m0/s1
InChIKeyVEJHUCHPLUJJEC-QSGLPIRPSA-N
XLogP3.19
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.08
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 44520913) is N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CCC3NC(=O)c3cc4c(F)c(Cl)ccc4[nH]3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is VEJHUCHPLUJJEC-QSGLPIRPSA-N. The full InChI is InChI=1S/C26H30ClFN6O3S/c1-33(2)26(37)13-4-6-17(30-23(35)20-11-14-16(29-20)7-5-15(27)22(14)28)19(10-13)31-24(36)25-32-18-8-9-34(3)12-21(18)38-25/h5,7,11,13,17,19,29H,4,6,8-10,12H2,1-3H3,(H,30,35)(H,31,36)/t13-,17?,19+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 561.08 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[(5-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 44520913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).