tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate

C33H38F2N6O3 — CID 86709764

IUPACtert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H38F2N6O3/c1-33(2,3)44-32(42)40-15-13-22(14-16-40)39(4)28-20-36-19-26(37-28)31-23-18-21(30-24(34)8-7-9-25(30)35)11-12-27(23)41(38-31)29-10-5-6-17-43-29/h7-9,11-12,18-20,22,29H,5-6,10,13-17H2,1-4H3
InChIKeyAQNLWCIKGDEPRQ-UHFFFAOYSA-N
MW604.70 g/mol
LogP6.97
Rot. Bonds5

About tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 86709764) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate
PubChem CID86709764
Molecular FormulaC33H38F2N6O3
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC Nametert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H38F2N6O3/c1-33(2,3)44-32(42)40-15-13-22(14-16-40)39(4)28-20-36-19-26(37-28)31-23-18-21(30-24(34)8-7-9-25(30)35)11-12-27(23)41(38-31)29-10-5-6-17-43-29/h7-9,11-12,18-20,22,29H,5-6,10,13-17H2,1-4H3
InChIKeyAQNLWCIKGDEPRQ-UHFFFAOYSA-N
XLogP6.97
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 57406219
8-[6-[2-(Dimethylamino)ethyl-methylamino]-3-pyridinyl]-7-fluoro-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 145957812
1-[[2,6-Difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]pyrido[2,3-b]pyrazin-2-one
CID 117686764
4-(2-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869157
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
N-(4-fluorophenyl)-N-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-amine
CID 118869337
4-(2,3-difluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869369
4-[2-fluoro-4-(pyrrolidin-1-yl)phenyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869378
4-fluoro-2-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
CID 118890736
4-(2,4-difluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118890789
N,N-dimethyl-2-{2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl}aniline
CID 118869141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate (CID 86709764) is tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate is CN(c1cncc(-c2nn(C3CCCCO3)c3ccc(-c4c(F)cccc4F)cc23)n1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is AQNLWCIKGDEPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-33(2,3)44-32(42)40-15-13-22(14-16-40)39(4)28-20-36-19-26(37-28)31-23-18-21(30-24(34)8-7-9-25(30)35)11-12-27(23)41(38-31)29-10-5-6-17-43-29/h7-9,11-12,18-20,22,29H,5-6,10,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 604.70 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86709764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).