(5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

C26H23F2N5O3S — CID 87524068

IUPAC(5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCn1c(OC(=O)NC[C@@H]2[C@H]3C[C@H]3CN2C(=O)c2nc(N)sc2-c2cccc(F)c2)cc2cc(F)ccc21
InChIInChI=1S/C26H23F2N5O3S/c1-32-19-6-5-17(28)8-14(19)10-21(32)36-26(35)30-11-20-18-9-15(18)12-33(20)24(34)22-23(37-25(29)31-22)13-3-2-4-16(27)7-13/h2-8,10,15,18,20H,9,11-12H2,1H3,(H2,29,31)(H,30,35)/t15-,18-,20+/m0/s1
InChIKeyTZRSUJZGDHFBEA-ZAAXVRCTSA-N
MW523.57 g/mol
LogP4.41
Rot. Bonds5

About (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

(5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (PubChem CID 87524068) has the molecular formula C26H23F2N5O3S and a molecular weight of 523.57 g/mol. Its IUPAC name is (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.

Molecular Properties

Compound Name(5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
PubChem CID87524068
Molecular FormulaC26H23F2N5O3S
Molecular Weight523.57 g/mol
Exact Mass523.15
IUPAC Name(5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCn1c(OC(=O)NC[C@@H]2[C@H]3C[C@H]3CN2C(=O)c2nc(N)sc2-c2cccc(F)c2)cc2cc(F)ccc21
InChIInChI=1S/C26H23F2N5O3S/c1-32-19-6-5-17(28)8-14(19)10-21(32)36-26(35)30-11-20-18-9-15(18)12-33(20)24(34)22-23(37-25(29)31-22)13-3-2-4-16(27)7-13/h2-8,10,15,18,20H,9,11-12H2,1H3,(H2,29,31)(H,30,35)/t15-,18-,20+/m0/s1
InChIKeyTZRSUJZGDHFBEA-ZAAXVRCTSA-N
XLogP4.41
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The IUPAC name of (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (CID 87524068) is (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.
What is the SMILES notation for (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The canonical SMILES for (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is Cn1c(OC(=O)NC[C@@H]2[C@H]3C[C@H]3CN2C(=O)c2nc(N)sc2-c2cccc(F)c2)cc2cc(F)ccc21.
What is the InChIKey of (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The InChIKey is TZRSUJZGDHFBEA-ZAAXVRCTSA-N. The full InChI is InChI=1S/C26H23F2N5O3S/c1-32-19-6-5-17(28)8-14(19)10-21(32)36-26(35)30-11-20-18-9-15(18)12-33(20)24(34)22-23(37-25(29)31-22)13-3-2-4-16(27)7-13/h2-8,10,15,18,20H,9,11-12H2,1H3,(H2,29,31)(H,30,35)/t15-,18-,20+/m0/s1.
What are the key properties of (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
(5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate has a molecular weight of 523.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-methylindol-2-yl) N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is sourced from PubChem (CID 87524068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).