[(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone

C29H30F3N7O2 — CID 174150897

IUPAC[(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cn(-c3ncccn3)nc2CC(F)F)C[C@H]1Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H30F3N7O2/c1-17-14-38(27(40)21-15-39(28-34-9-4-10-35-28)37-23(21)13-25(31)32)16-24(17)41-26-12-19(29(2,3)33)11-22(36-26)18-5-7-20(30)8-6-18/h4-12,15,17,24-25H,13-14,16,33H2,1-3H3/t17-,24+/m0/s1
InChIKeyGBSKVFNFLAQIAZ-BXKMTCNYSA-N
MW565.60 g/mol
LogP4.40
Rot. Bonds8

About [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone

[(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone (PubChem CID 174150897) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
PubChem CID174150897
Molecular FormulaC29H30F3N7O2
Molecular Weight565.60 g/mol
Exact Mass565.24
IUPAC Name[(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cn(-c3ncccn3)nc2CC(F)F)C[C@H]1Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H30F3N7O2/c1-17-14-38(27(40)21-15-39(28-34-9-4-10-35-28)37-23(21)13-25(31)32)16-24(17)41-26-12-19(29(2,3)33)11-22(36-26)18-5-7-20(30)8-6-18/h4-12,15,17,24-25H,13-14,16,33H2,1-3H3/t17-,24+/m0/s1
InChIKeyGBSKVFNFLAQIAZ-BXKMTCNYSA-N
XLogP4.40
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone with MolForge

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Related Compounds

[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
CID 170521396
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
CID 170337382
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
CID 170337260
benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
CID 175957776
[6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
CID 170521416
2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
CID 170337449
[6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
CID 170521351
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(5-fluoro-1,3-thiazol-4-yl)-1-methylpyrazol-5-yl]methanone
CID 170521176
[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone
CID 170337363
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-fluoro-1-methyl-3-(1,3-thiazol-4-yl)pyrazol-5-yl]methanone
CID 170323231
[(1R,4R,5R)-5-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.0]hexan-2-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone
CID 170521238
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-methyl-2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]methanone
CID 170521237

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone?
The IUPAC name of [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone (CID 174150897) is [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone?
The canonical SMILES for [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone is C[C@H]1CN(C(=O)c2cn(-c3ncccn3)nc2CC(F)F)C[C@H]1Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone?
The InChIKey is GBSKVFNFLAQIAZ-BXKMTCNYSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-17-14-38(27(40)21-15-39(28-34-9-4-10-35-28)37-23(21)13-25(31)32)16-24(17)41-26-12-19(29(2,3)33)11-22(36-26)18-5-7-20(30)8-6-18/h4-12,15,17,24-25H,13-14,16,33H2,1-3H3/t17-,24+/m0/s1.
What are the key properties of [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone?
[(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone has a molecular weight of 565.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-4-methylpyrrolidin-1-yl]-[3-(2,2-difluoroethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 174150897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).