cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone

C28H28F2N6O3 — CID 156902756

IUPACcyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone
SMILESCOc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1
InChIInChI=1S/C28H28F2N6O3/c1-38-20-11-10-19(23(12-20)39-2)15-31-27-32-21(17-6-4-3-5-7-17)13-24-33-25(34-36(24)27)22-14-28(29,30)16-35(22)26(37)18-8-9-18/h3-7,10-13,18,22H,8-9,14-16H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyDGZWISYIMRSIKQ-QFIPXVFZSA-N
MW534.57 g/mol
LogP4.74
Rot. Bonds8

About cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone

cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone (PubChem CID 156902756) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone
PubChem CID156902756
Molecular FormulaC28H28F2N6O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Namecyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone
SMILESCOc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1
InChIInChI=1S/C28H28F2N6O3/c1-38-20-11-10-19(23(12-20)39-2)15-31-27-32-21(17-6-4-3-5-7-17)13-24-33-25(34-36(24)27)22-14-28(29,30)16-35(22)26(37)18-8-9-18/h3-7,10-13,18,22H,8-9,14-16H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyDGZWISYIMRSIKQ-QFIPXVFZSA-N
XLogP4.74
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone with MolForge

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Related Compounds

N-[2-(2,4-Dimethoxyphenyl)ethyl]-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012544
5-(4-Methoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111004
3-(2,4-dimethoxyphenyl)-2,5-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 11531898
CID 135217195
CID 135217195
N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217196
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2-difluoro-2-phenyl-acetamide
CID 135217201
N-[(3R)-1-[2,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217245
N-benzyl-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 16008294
N-[2-(4-ethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 16008487
N-[2-(4-chlorophenyl)ethyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 16008602
N-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 16008619
3-[2-(2,4-Dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 16008647

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone (CID 156902756) is cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone is COc1ccc(CNc2nc(-c3ccccc3)cc3nc([C@@H]4CC(F)(F)CN4C(=O)C4CC4)nn23)c(OC)c1.
What is the InChIKey of cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone?
The InChIKey is DGZWISYIMRSIKQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-38-20-11-10-19(23(12-20)39-2)15-31-27-32-21(17-6-4-3-5-7-17)13-24-33-25(34-36(24)27)22-14-28(29,30)16-35(22)26(37)18-8-9-18/h3-7,10-13,18,22H,8-9,14-16H2,1-2H3,(H,31,32)/t22-/m0/s1.
What are the key properties of cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone?
cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone has a molecular weight of 534.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S)-2-[5-[(2,4-dimethoxyphenyl)methylamino]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-4,4-difluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 156902756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).