9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate

C37H35F2N7O6S2 — CID 154669396

IUPAC9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)CC1(F)F
InChIInChI=1S/C37H35F2N7O6S2/c1-44(36(49)52-20-28-26-10-5-3-8-24(26)25-9-4-6-11-27(25)28)31-15-16-45(22-37(31,38)39)32-13-7-12-29(41-32)30-21-53-35(42-30)43-33(47)18-40-34(48)23-14-17-46(19-23)54(2,50)51/h3-14,17,19,21,28,31H,15-16,18,20,22H2,1-2H3,(H,40,48)(H,42,43,47)/t31-/m1/s1
InChIKeyGKROCUVWYOUBIR-WJOKGBTCSA-N
MW775.86 g/mol
LogP5.28
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 154669396) has the molecular formula C37H35F2N7O6S2 and a molecular weight of 775.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID154669396
Molecular FormulaC37H35F2N7O6S2
Molecular Weight775.86 g/mol
Exact Mass775.21
IUPAC Name9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)CC1(F)F
InChIInChI=1S/C37H35F2N7O6S2/c1-44(36(49)52-20-28-26-10-5-3-8-24(26)25-9-4-6-11-27(25)28)31-15-16-45(22-37(31,38)39)32-13-7-12-29(41-32)30-21-53-35(42-30)43-33(47)18-40-34(48)23-14-17-46(19-23)54(2,50)51/h3-14,17,19,21,28,31H,15-16,18,20,22H2,1-2H3,(H,40,48)(H,42,43,47)/t31-/m1/s1
InChIKeyGKROCUVWYOUBIR-WJOKGBTCSA-N
XLogP5.28
TPSA155.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.86
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate (CID 154669396) is 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)CC1(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is GKROCUVWYOUBIR-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H35F2N7O6S2/c1-44(36(49)52-20-28-26-10-5-3-8-24(26)25-9-4-6-11-27(25)28)31-15-16-45(22-37(31,38)39)32-13-7-12-29(41-32)30-21-53-35(42-30)43-33(47)18-40-34(48)23-14-17-46(19-23)54(2,50)51/h3-14,17,19,21,28,31H,15-16,18,20,22H2,1-2H3,(H,40,48)(H,42,43,47)/t31-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 775.86 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(4R)-3,3-difluoro-1-[6-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 154669396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).