tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate

C36H39FN6O4 — CID 165410742

IUPACtert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(COCC4(NC(=O)OC(C)(C)C)CCC4)cc3C2=O)c1
InChIInChI=1S/C36H39FN6O4/c1-35(2,3)47-34(45)40-36(12-5-13-36)20-46-19-22-6-7-24-18-43(33(44)28(24)14-22)31-16-25(15-30(39-31)23-8-9-23)27-11-10-26(37)17-29(27)32-41-38-21-42(32)4/h6-7,10-11,14-17,21,23H,5,8-9,12-13,18-20H2,1-4H3,(H,40,45)
InChIKeyKVRJQCSUALFCPY-UHFFFAOYSA-N
MW638.74 g/mol
LogP6.68
Rot. Bonds9

About tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate

tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate (PubChem CID 165410742) has the molecular formula C36H39FN6O4 and a molecular weight of 638.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate
PubChem CID165410742
Molecular FormulaC36H39FN6O4
Molecular Weight638.74 g/mol
Exact Mass638.30
IUPAC Nametert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(COCC4(NC(=O)OC(C)(C)C)CCC4)cc3C2=O)c1
InChIInChI=1S/C36H39FN6O4/c1-35(2,3)47-34(45)40-36(12-5-13-36)20-46-19-22-6-7-24-18-43(33(44)28(24)14-22)31-16-25(15-30(39-31)23-8-9-23)27-11-10-26(37)17-29(27)32-41-38-21-42(32)4/h6-7,10-11,14-17,21,23H,5,8-9,12-13,18-20H2,1-4H3,(H,40,45)
InChIKeyKVRJQCSUALFCPY-UHFFFAOYSA-N
XLogP6.68
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate (CID 165410742) is tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(COCC4(NC(=O)OC(C)(C)C)CCC4)cc3C2=O)c1.
What is the InChIKey of tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate?
The InChIKey is KVRJQCSUALFCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O4/c1-35(2,3)47-34(45)40-36(12-5-13-36)20-46-19-22-6-7-24-18-43(33(44)28(24)14-22)31-16-25(15-30(39-31)23-8-9-23)27-11-10-26(37)17-29(27)32-41-38-21-42(32)4/h6-7,10-11,14-17,21,23H,5,8-9,12-13,18-20H2,1-4H3,(H,40,45).
What are the key properties of tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate?
tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate has a molecular weight of 638.74 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methoxymethyl]cyclobutyl]carbamate is sourced from PubChem (CID 165410742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).