6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C23H23F3N6O — CID 91899632

IUPAC6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3cccc(C(F)(F)F)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
InChIInChI=1S/C23H23F3N6O/c1-22(2)19-15(20(31-30-19)29-18-10-6-9-17(28-18)23(24,25)26)12-32(22)21(33)27-16-11-14(16)13-7-4-3-5-8-13/h3-10,14,16H,11-12H2,1-2H3,(H,27,33)(H2,28,29,30,31)/t14-,16?/m1/s1
InChIKeyLFMULEUNOKNNHA-IURRXHLWSA-N
MW456.47 g/mol
LogP4.88
Rot. Bonds4

About 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 91899632) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID91899632
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC1(C)c2[nH]nc(Nc3cccc(C(F)(F)F)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
InChIInChI=1S/C23H23F3N6O/c1-22(2)19-15(20(31-30-19)29-18-10-6-9-17(28-18)23(24,25)26)12-32(22)21(33)27-16-11-14(16)13-7-4-3-5-8-13/h3-10,14,16H,11-12H2,1-2H3,(H,27,33)(H2,28,29,30,31)/t14-,16?/m1/s1
InChIKeyLFMULEUNOKNNHA-IURRXHLWSA-N
XLogP4.88
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 91899632) is 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC1(C)c2[nH]nc(Nc3cccc(C(F)(F)F)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1.
What is the InChIKey of 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is LFMULEUNOKNNHA-IURRXHLWSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-22(2)19-15(20(31-30-19)29-18-10-6-9-17(28-18)23(24,25)26)12-32(22)21(33)27-16-11-14(16)13-7-4-3-5-8-13/h3-10,14,16H,11-12H2,1-2H3,(H,27,33)(H2,28,29,30,31)/t14-,16?/m1/s1.
What are the key properties of 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[(2R)-2-phenylcyclopropyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 91899632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).