[(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone

C20H21F3N4O — CID 58635319

IUPAC[(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone
SMILESO=C([C@H]1C[C@@H]1c1c(F)cccc1F)N1CCC(CNc2ncc(F)cn2)CC1
InChIInChI=1S/C20H21F3N4O/c21-13-10-25-20(26-11-13)24-9-12-4-6-27(7-5-12)19(28)15-8-14(15)18-16(22)2-1-3-17(18)23/h1-3,10-12,14-15H,4-9H2,(H,24,25,26)/t14-,15-/m0/s1
InChIKeyBUAWQXSOMWPRFO-GJZGRUSLSA-N
MW390.41 g/mol
LogP3.35
Rot. Bonds5

About [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone

[(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 58635319) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone
PubChem CID58635319
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name[(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone
SMILESO=C([C@H]1C[C@@H]1c1c(F)cccc1F)N1CCC(CNc2ncc(F)cn2)CC1
InChIInChI=1S/C20H21F3N4O/c21-13-10-25-20(26-11-13)24-9-12-4-6-27(7-5-12)19(28)15-8-14(15)18-16(22)2-1-3-17(18)23/h1-3,10-12,14-15H,4-9H2,(H,24,25,26)/t14-,15-/m0/s1
InChIKeyBUAWQXSOMWPRFO-GJZGRUSLSA-N
XLogP3.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]acetic acid
CID 119178221
N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide
CID 58933843
[2-(2,6-difluorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539938
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546451
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-5-fluoropyrimidin-2-amine
CID 122569805
[2-(2,6-difluorophenyl)cyclopropyl]-(3-hydroxypiperidin-1-yl)methanone
CID 111421550
[2-(2,3-difluorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542477
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
N-[(3-aminocyclopentyl)methyl]-5-fluoropyrimidin-2-amine
CID 106126495
[4-[[(3-methoxypyrazin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 22135736
N-[1-[2-[2-(2,6-difluorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848260

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone (CID 58635319) is [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone is O=C([C@H]1C[C@@H]1c1c(F)cccc1F)N1CCC(CNc2ncc(F)cn2)CC1.
What is the InChIKey of [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is BUAWQXSOMWPRFO-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H21F3N4O/c21-13-10-25-20(26-11-13)24-9-12-4-6-27(7-5-12)19(28)15-8-14(15)18-16(22)2-1-3-17(18)23/h1-3,10-12,14-15H,4-9H2,(H,24,25,26)/t14-,15-/m0/s1.
What are the key properties of [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone?
[(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 390.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58635319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).