tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C33H36ClFN6O4 — CID 67252311

IUPACtert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cc(Oc4cncc(Cl)c4)ccc3F)ccc2C1
InChIInChI=1S/C33H36ClFN6O4/c1-32(2,3)28-16-29(38-30(42)37-27-15-24(9-10-26(27)35)44-25-14-22(34)17-36-18-25)41(39-28)23-8-7-21-19-40(12-11-20(21)13-23)31(43)45-33(4,5)6/h7-10,13-18H,11-12,19H2,1-6H3,(H2,37,38,42)
InChIKeyCHPNFOLFVXFVGX-UHFFFAOYSA-N
MW635.14 g/mol
LogP8.09
Rot. Bonds5

About tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67252311) has the molecular formula C33H36ClFN6O4 and a molecular weight of 635.14 g/mol. Its IUPAC name is tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67252311
Molecular FormulaC33H36ClFN6O4
Molecular Weight635.14 g/mol
Exact Mass634.25
IUPAC Nametert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cc(Oc4cncc(Cl)c4)ccc3F)ccc2C1
InChIInChI=1S/C33H36ClFN6O4/c1-32(2,3)28-16-29(38-30(42)37-27-15-24(9-10-26(27)35)44-25-14-22(34)17-36-18-25)41(39-28)23-8-7-21-19-40(12-11-20(21)13-23)31(43)45-33(4,5)6/h7-10,13-18H,11-12,19H2,1-6H3,(H2,37,38,42)
InChIKeyCHPNFOLFVXFVGX-UHFFFAOYSA-N
XLogP8.09
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.14
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
6-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 91515893
tert-butyl 6-[(5-chloro-3-pyridinyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935912
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 69295198
1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea
CID 25066669
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297702
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295409
tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67271598
1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851706
tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67272458
2-[3-[3-tert-butyl-5-[[2-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
CID 67253693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67252311) is tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cc(Oc4cncc(Cl)c4)ccc3F)ccc2C1.
What is the InChIKey of tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CHPNFOLFVXFVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN6O4/c1-32(2,3)28-16-29(38-30(42)37-27-15-24(9-10-26(27)35)44-25-14-22(34)17-36-18-25)41(39-28)23-8-7-21-19-40(12-11-20(21)13-23)31(43)45-33(4,5)6/h7-10,13-18H,11-12,19H2,1-6H3,(H2,37,38,42).
What are the key properties of tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 635.14 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67252311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).