[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C25H28FN5O3 — CID 58015604

IUPAC[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)[C@@H](COC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C25H28FN5O3/c1-25(2)21-19(22(29-28-21)27-23(32)17-10-12-18(26)13-11-17)14-31(25)24(33)34-15-20(30(3)4)16-8-6-5-7-9-16/h5-13,20H,14-15H2,1-4H3,(H2,27,28,29,32)/t20-/m0/s1
InChIKeyHIJMOEKCZCZDQC-FQEVSTJZSA-N
MW465.53 g/mol
LogP4.29
Rot. Bonds6

About [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 58015604) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID58015604
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)[C@@H](COC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C25H28FN5O3/c1-25(2)21-19(22(29-28-21)27-23(32)17-10-12-18(26)13-11-17)14-31(25)24(33)34-15-20(30(3)4)16-8-6-5-7-9-16/h5-13,20H,14-15H2,1-4H3,(H2,27,28,29,32)/t20-/m0/s1
InChIKeyHIJMOEKCZCZDQC-FQEVSTJZSA-N
XLogP4.29
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 58015604) is [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)[C@@H](COC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is HIJMOEKCZCZDQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-25(2)21-19(22(29-28-21)27-23(32)17-10-12-18(26)13-11-17)14-31(25)24(33)34-15-20(30(3)4)16-8-6-5-7-9-16/h5-13,20H,14-15H2,1-4H3,(H2,27,28,29,32)/t20-/m0/s1.
What are the key properties of [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 58015604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).