[(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone

C27H29F2N5O2 — CID 46885523

IUPAC[(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccn1
InChIInChI=1S/C27H29F2N5O2/c1-17-13-34(14-18(2)27(17,36)24-6-3-4-10-30-24)26(35)22-16-33(25-7-5-11-31-32-25)15-21(22)20-9-8-19(28)12-23(20)29/h3-12,17-18,21-22,36H,13-16H2,1-2H3/t17-,18+,21-,22+,27?/m1/s1
InChIKeyVAGCPIHLOMMMDJ-YPXAGHLDSA-N
MW493.56 g/mol
LogP3.37
Rot. Bonds4

About [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone

[(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone (PubChem CID 46885523) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone
PubChem CID46885523
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name[(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccn1
InChIInChI=1S/C27H29F2N5O2/c1-17-13-34(14-18(2)27(17,36)24-6-3-4-10-30-24)26(35)22-16-33(25-7-5-11-31-32-25)15-21(22)20-9-8-19(28)12-23(20)29/h3-12,17-18,21-22,36H,13-16H2,1-2H3/t17-,18+,21-,22+,27?/m1/s1
InChIKeyVAGCPIHLOMMMDJ-YPXAGHLDSA-N
XLogP3.37
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone?
The IUPAC name of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone (CID 46885523) is [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone?
The canonical SMILES for [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccn1.
What is the InChIKey of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone?
The InChIKey is VAGCPIHLOMMMDJ-YPXAGHLDSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-17-13-34(14-18(2)27(17,36)24-6-3-4-10-30-24)26(35)22-16-33(25-7-5-11-31-32-25)15-21(22)20-9-8-19(28)12-23(20)29/h3-12,17-18,21-22,36H,13-16H2,1-2H3/t17-,18+,21-,22+,27?/m1/s1.
What are the key properties of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone?
[(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone has a molecular weight of 493.56 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).