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

C32H36F2N6O3 — CID 123708227

IUPACtert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)n1)C1CCCNC1
InChIInChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39(21-8-7-14-35-17-21)27-19-36-18-25(37-27)30-22-16-20(29-23(33)9-6-10-24(29)34)12-13-26(22)40(38-30)28-11-4-5-15-42-28/h6,9-10,12-13,16,18-19,21,28,35H,4-5,7-8,11,14-15,17H2,1-3H3
InChIKeyKNFQZXTXYNRCOF-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.63
Rot. Bonds5

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

tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate (PubChem CID 123708227) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate
PubChem CID123708227
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC Nametert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)n1)C1CCCNC1
InChIInChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39(21-8-7-14-35-17-21)27-19-36-18-25(37-27)30-22-16-20(29-23(33)9-6-10-24(29)34)12-13-26(22)40(38-30)28-11-4-5-15-42-28/h6,9-10,12-13,16,18-19,21,28,35H,4-5,7-8,11,14-15,17H2,1-3H3
InChIKeyKNFQZXTXYNRCOF-UHFFFAOYSA-N
XLogP6.63
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ATM Inhibitor-2
CID 163286323
4-methyl-N-[5-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 163286364
8-[6-[2-(Dimethylamino)ethylamino]-3-pyridinyl]-7-fluoro-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 145952361
2-fluoro-6-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
CID 118869189
5-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]aniline
CID 118869320
4-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
CID 118890736
4-[2-fluoro-4-(piperazin-1-yl)phenyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118890832
US9884048, Example 173
CID 121416590
US9884048, Example 54
CID 121416692
US9884048, Example 236
CID 121416697
US9884048, Example 174
CID 121432303
US9884048, Example 266
CID 121432304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate?
The IUPAC name of tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate (CID 123708227) is tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate?
The canonical SMILES for tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate is CC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)n1)C1CCCNC1.
What is the InChIKey of tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate?
The InChIKey is KNFQZXTXYNRCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39(21-8-7-14-35-17-21)27-19-36-18-25(37-27)30-22-16-20(29-23(33)9-6-10-24(29)34)12-13-26(22)40(38-30)28-11-4-5-15-42-28/h6,9-10,12-13,16,18-19,21,28,35H,4-5,7-8,11,14-15,17H2,1-3H3.
What are the key properties of tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate?
tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate has a molecular weight of 590.68 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-3-ylcarbamate is sourced from PubChem (CID 123708227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).