2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H25F2N5O2 — CID 136592758

IUPAC2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(F)cc2F)C[C@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C22H25F2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17H,4-7,10-12H2,1H3,(H,26,27,30)/t13?,17-/m1/s1
InChIKeyWBWZMHGREJELAI-LRHAYUFXSA-N
MW429.47 g/mol
LogP2.83
Rot. Bonds4

About 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136592758) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136592758
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(F)cc2F)C[C@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C22H25F2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17H,4-7,10-12H2,1H3,(H,26,27,30)/t13?,17-/m1/s1
InChIKeyWBWZMHGREJELAI-LRHAYUFXSA-N
XLogP2.83
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136592758) is 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(F)cc2F)C[C@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is WBWZMHGREJELAI-LRHAYUFXSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17H,4-7,10-12H2,1H3,(H,26,27,30)/t13?,17-/m1/s1.
What are the key properties of 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 429.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136592758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).