2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C16H13Cl2F3N4O3S — CID 44625725

IUPAC2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(C(F)(F)F)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl2F3N4O3S/c1-4-7(17)8(18)10(22-4)13(26)23-9-5-2-25(3-6(5)9)15-24-12(16(19,20)21)11(29-15)14(27)28/h5-6,9,22H,2-3H2,1H3,(H,23,26)(H,27,28)/t5-,6+,9?
InChIKeyQSRLLDSBAZCWIO-SFJPZXRQSA-N
MW469.27 g/mol
LogP3.67
Rot. Bonds4

About 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 44625725) has the molecular formula C16H13Cl2F3N4O3S and a molecular weight of 469.27 g/mol. Its IUPAC name is 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID44625725
Molecular FormulaC16H13Cl2F3N4O3S
Molecular Weight469.27 g/mol
Exact Mass468.00
IUPAC Name2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(C(F)(F)F)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl2F3N4O3S/c1-4-7(17)8(18)10(22-4)13(26)23-9-5-2-25(3-6(5)9)15-24-12(16(19,20)21)11(29-15)14(27)28/h5-6,9,22H,2-3H2,1H3,(H,23,26)(H,27,28)/t5-,6+,9?
InChIKeyQSRLLDSBAZCWIO-SFJPZXRQSA-N
XLogP3.67
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 44625725) is 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(C(F)(F)F)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.
What is the InChIKey of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QSRLLDSBAZCWIO-SFJPZXRQSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O3S/c1-4-7(17)8(18)10(22-4)13(26)23-9-5-2-25(3-6(5)9)15-24-12(16(19,20)21)11(29-15)14(27)28/h5-6,9,22H,2-3H2,1H3,(H,23,26)(H,27,28)/t5-,6+,9?.
What are the key properties of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 469.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 44625725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).