tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate

C33H37F2N5O3 — CID 67960050

IUPACtert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)c2)CC1
InChIInChI=1S/C33H37F2N5O3/c1-33(2,3)43-32(41)37-23-12-14-39(15-13-23)24-17-22(19-36-20-24)31-25-18-21(30-26(34)7-6-8-27(30)35)10-11-28(25)40(38-31)29-9-4-5-16-42-29/h6-8,10-11,17-20,23,29H,4-5,9,12-16H2,1-3H3,(H,37,41)
InChIKeyMBGGXAJZCMJDRF-UHFFFAOYSA-N
MW589.69 g/mol
LogP7.24
Rot. Bonds5

About tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 67960050) has the molecular formula C33H37F2N5O3 and a molecular weight of 589.69 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
PubChem CID67960050
Molecular FormulaC33H37F2N5O3
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Nametert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)c2)CC1
InChIInChI=1S/C33H37F2N5O3/c1-33(2,3)43-32(41)37-23-12-14-39(15-13-23)24-17-22(19-36-20-24)31-25-18-21(30-26(34)7-6-8-27(30)35)10-11-28(25)40(38-31)29-9-4-5-16-42-29/h6-8,10-11,17-20,23,29H,4-5,9,12-16H2,1-3H3,(H,37,41)
InChIKeyMBGGXAJZCMJDRF-UHFFFAOYSA-N
XLogP7.24
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate (CID 67960050) is tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is MBGGXAJZCMJDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O3/c1-33(2,3)43-32(41)37-23-12-14-39(15-13-23)24-17-22(19-36-20-24)31-25-18-21(30-26(34)7-6-8-27(30)35)10-11-28(25)40(38-31)29-9-4-5-16-42-29/h6-8,10-11,17-20,23,29H,4-5,9,12-16H2,1-3H3,(H,37,41).
What are the key properties of tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 589.69 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67960050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).