[(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid

C36H46N12O3S — CID 156514365

IUPAC[(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(=O)NC1[C@@H]2CC[C@H]1CN(c1nnc(-c3cnc(-c4ccc5cnc(N[C@@H]6CCCC[C@@H]6N(C(=O)O)C(C)(C)C)nn45)cc3N[C@H](C)C#N)s1)C2
InChIInChI=1S/C36H46N12O3S/c1-20(15-37)40-27-14-28(38-17-25(27)32-43-44-34(52-32)46-18-22-10-11-23(19-46)31(22)41-21(2)49)30-13-12-24-16-39-33(45-48(24)30)42-26-8-6-7-9-29(26)47(35(50)51)36(3,4)5/h12-14,16-17,20,22-23,26,29,31H,6-11,18-19H2,1-5H3,(H,38,40)(H,41,49)(H,42,45)(H,50,51)/t20-,22-,23+,26-,29+,31?/m1/s1
InChIKeyTUNQKZDXUURHBE-NAXMQSLWSA-N
MW726.91 g/mol
LogP5.49
Rot. Bonds9

About [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid

[(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid (PubChem CID 156514365) has the molecular formula C36H46N12O3S and a molecular weight of 726.91 g/mol. Its IUPAC name is [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
PubChem CID156514365
Molecular FormulaC36H46N12O3S
Molecular Weight726.91 g/mol
Exact Mass726.35
IUPAC Name[(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(=O)NC1[C@@H]2CC[C@H]1CN(c1nnc(-c3cnc(-c4ccc5cnc(N[C@@H]6CCCC[C@@H]6N(C(=O)O)C(C)(C)C)nn45)cc3N[C@H](C)C#N)s1)C2
InChIInChI=1S/C36H46N12O3S/c1-20(15-37)40-27-14-28(38-17-25(27)32-43-44-34(52-32)46-18-22-10-11-23(19-46)31(22)41-21(2)49)30-13-12-24-16-39-33(45-48(24)30)42-26-8-6-7-9-29(26)47(35(50)51)36(3,4)5/h12-14,16-17,20,22-23,26,29,31H,6-11,18-19H2,1-5H3,(H,38,40)(H,41,49)(H,42,45)(H,50,51)/t20-,22-,23+,26-,29+,31?/m1/s1
InChIKeyTUNQKZDXUURHBE-NAXMQSLWSA-N
XLogP5.49
TPSA189.59 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid (CID 156514365) is [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid is CC(=O)NC1[C@@H]2CC[C@H]1CN(c1nnc(-c3cnc(-c4ccc5cnc(N[C@@H]6CCCC[C@@H]6N(C(=O)O)C(C)(C)C)nn45)cc3N[C@H](C)C#N)s1)C2.
What is the InChIKey of [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is TUNQKZDXUURHBE-NAXMQSLWSA-N. The full InChI is InChI=1S/C36H46N12O3S/c1-20(15-37)40-27-14-28(38-17-25(27)32-43-44-34(52-32)46-18-22-10-11-23(19-46)31(22)41-21(2)49)30-13-12-24-16-39-33(45-48(24)30)42-26-8-6-7-9-29(26)47(35(50)51)36(3,4)5/h12-14,16-17,20,22-23,26,29,31H,6-11,18-19H2,1-5H3,(H,38,40)(H,41,49)(H,42,45)(H,50,51)/t20-,22-,23+,26-,29+,31?/m1/s1.
What are the key properties of [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
[(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 726.91 g/mol, XLogP of 5.49, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[7-[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-[[(1R)-1-cyanoethyl]amino]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 156514365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).