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

C33H37F2N5O3 — CID 123762508

IUPACtert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)c1)C1CCNCC1
InChIInChI=1S/C33H37F2N5O3/c1-33(2,3)43-32(41)39(23-12-14-36-15-13-23)24-17-22(19-37-20-24)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/h6-8,10-11,17-20,23,29,36H,4-5,9,12-16H2,1-3H3
InChIKeyMNHQIKLEXGINAV-UHFFFAOYSA-N
MW589.69 g/mol
LogP7.24
Rot. Bonds5

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

tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate (PubChem CID 123762508) has the molecular formula C33H37F2N5O3 and a molecular weight of 589.69 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
PubChem CID123762508
Molecular FormulaC33H37F2N5O3
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Nametert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)c1)C1CCNCC1
InChIInChI=1S/C33H37F2N5O3/c1-33(2,3)43-32(41)39(23-12-14-36-15-13-23)24-17-22(19-37-20-24)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/h6-8,10-11,17-20,23,29,36H,4-5,9,12-16H2,1-3H3
InChIKeyMNHQIKLEXGINAV-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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Related Compounds

3-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-amine
CID 146676600
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate
CID 155295557
US10174024, Example 4
CID 122689900
US10174024, Example 5
CID 122689861
Tert-butyl 4-[6-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264016
Tert-butyl 4-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264211
Tert-butyl 4-[6-(3-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264373
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole
CID 22479729
3-(4-Fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole
CID 22480116
Tert-butyl 4-[4-[[4-(1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 57606871
tert-butyl N-[1-[4-[[4-(1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 57606921
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-1-quinolin-2-ylethyl]piperidine-1-carboxamide
CID 57794666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate (CID 123762508) is tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)c1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The InChIKey is MNHQIKLEXGINAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O3/c1-33(2,3)43-32(41)39(23-12-14-36-15-13-23)24-17-22(19-37-20-24)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/h6-8,10-11,17-20,23,29,36H,4-5,9,12-16H2,1-3H3.
What are the key properties of tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate 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-[5-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 123762508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).