tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate

C38H49FN6O5 — CID 67535159

IUPACtert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
SMILESCOC(F)CCc1cccc2c(C)c(C3CCCN(C(=O)CC(Cc4ccc(NC(=O)c5cnn(C)c5)cc4)NC(=O)OC(C)(C)C)C3)[nH]c12
InChIInChI=1S/C38H49FN6O5/c1-24-31-11-7-9-26(14-17-32(39)49-6)35(31)43-34(24)27-10-8-18-45(23-27)33(46)20-30(42-37(48)50-38(2,3)4)19-25-12-15-29(16-13-25)41-36(47)28-21-40-44(5)22-28/h7,9,11-13,15-16,21-22,27,30,32,43H,8,10,14,17-20,23H2,1-6H3,(H,41,47)(H,42,48)
InChIKeyKCEXBZXPDKCUPP-UHFFFAOYSA-N
MW688.85 g/mol
LogP6.57
Rot. Bonds12

About tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate (PubChem CID 67535159) has the molecular formula C38H49FN6O5 and a molecular weight of 688.85 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
PubChem CID67535159
Molecular FormulaC38H49FN6O5
Molecular Weight688.85 g/mol
Exact Mass688.37
IUPAC Nametert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
SMILESCOC(F)CCc1cccc2c(C)c(C3CCCN(C(=O)CC(Cc4ccc(NC(=O)c5cnn(C)c5)cc4)NC(=O)OC(C)(C)C)C3)[nH]c12
InChIInChI=1S/C38H49FN6O5/c1-24-31-11-7-9-26(14-17-32(39)49-6)35(31)43-34(24)27-10-8-18-45(23-27)33(46)20-30(42-37(48)50-38(2,3)4)19-25-12-15-29(16-13-25)41-36(47)28-21-40-44(5)22-28/h7,9,11-13,15-16,21-22,27,30,32,43H,8,10,14,17-20,23H2,1-6H3,(H,41,47)(H,42,48)
InChIKeyKCEXBZXPDKCUPP-UHFFFAOYSA-N
XLogP6.57
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate (CID 67535159) is tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate is COC(F)CCc1cccc2c(C)c(C3CCCN(C(=O)CC(Cc4ccc(NC(=O)c5cnn(C)c5)cc4)NC(=O)OC(C)(C)C)C3)[nH]c12.
What is the InChIKey of tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?
The InChIKey is KCEXBZXPDKCUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN6O5/c1-24-31-11-7-9-26(14-17-32(39)49-6)35(31)43-34(24)27-10-8-18-45(23-27)33(46)20-30(42-37(48)50-38(2,3)4)19-25-12-15-29(16-13-25)41-36(47)28-21-40-44(5)22-28/h7,9,11-13,15-16,21-22,27,30,32,43H,8,10,14,17-20,23H2,1-6H3,(H,41,47)(H,42,48).
What are the key properties of tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 688.85 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67535159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).