N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H35F3N6O3 — CID 129284503

IUPACN-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CNC(C2CCN(c3cc4c(cc3NC(=O)c3cnn5cccnc35)CC(C)(C)O4)CC2)C(F)(F)F)cc1
InChIInChI=1S/C32H35F3N6O3/c1-31(2)17-22-15-25(39-30(42)24-19-38-41-12-4-11-36-29(24)41)26(16-27(22)44-31)40-13-9-21(10-14-40)28(32(33,34)35)37-18-20-5-7-23(43-3)8-6-20/h4-8,11-12,15-16,19,21,28,37H,9-10,13-14,17-18H2,1-3H3,(H,39,42)
InChIKeyGLAXRINRQALJDF-UHFFFAOYSA-N
MW608.67 g/mol
LogP5.64
Rot. Bonds8

About N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284503) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284503
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC NameN-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(CNC(C2CCN(c3cc4c(cc3NC(=O)c3cnn5cccnc35)CC(C)(C)O4)CC2)C(F)(F)F)cc1
InChIInChI=1S/C32H35F3N6O3/c1-31(2)17-22-15-25(39-30(42)24-19-38-41-12-4-11-36-29(24)41)26(16-27(22)44-31)40-13-9-21(10-14-40)28(32(33,34)35)37-18-20-5-7-23(43-3)8-6-20/h4-8,11-12,15-16,19,21,28,37H,9-10,13-14,17-18H2,1-3H3,(H,39,42)
InChIKeyGLAXRINRQALJDF-UHFFFAOYSA-N
XLogP5.64
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2,2-dimethyl-6-(4-propan-2-ylpiperazin-1-yl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298333
N-[6-[3-(2-methoxyethyl)pyrrolidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145338886
[1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate
CID 129284402
N-[6-[4-[(2R)-2-ethyl-4-oxopyrrolidin-1-yl]piperidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157380711
N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298193
N-[6-[4-(1-amino-1-oxopropan-2-yl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298500
N-[6-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297042
N-[2,2-dimethyl-6-[4-[1-(methylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354419
N-[2,2-dimethyl-6-[4-(1,2-oxazol-4-ylmethyl)piperazin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297716
N-[2-(hydroxymethyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354418
N-(2-ethyl-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284180
N-[(2R)-2-ethyl-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284178

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284503) is N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(CNC(C2CCN(c3cc4c(cc3NC(=O)c3cnn5cccnc35)CC(C)(C)O4)CC2)C(F)(F)F)cc1.
What is the InChIKey of N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GLAXRINRQALJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-31(2)17-22-15-25(39-30(42)24-19-38-41-12-4-11-36-29(24)41)26(16-27(22)44-31)40-13-9-21(10-14-40)28(32(33,34)35)37-18-20-5-7-23(43-3)8-6-20/h4-8,11-12,15-16,19,21,28,37H,9-10,13-14,17-18H2,1-3H3,(H,39,42).
What are the key properties of N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 608.67 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-6-[4-[2,2,2-trifluoro-1-[(4-methoxyphenyl)methylamino]ethyl]piperidin-1-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).