1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane

C24H32BrF2N5O3 — CID 167456953

IUPAC1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane
SMILESCC.CC(=O)N1CCC(N(C(=O)Nc2ncc(Br)cc2OC(F)F)c2ncccc2C(C)C)CC1
InChIInChI=1S/C22H26BrF2N5O3.C2H6/c1-13(2)17-5-4-8-26-20(17)30(16-6-9-29(10-7-16)14(3)31)22(32)28-19-18(33-21(24)25)11-15(23)12-27-19;1-2/h4-5,8,11-13,16,21H,6-7,9-10H2,1-3H3,(H,27,28,32);1-2H3
InChIKeyCCTOIHKDQRUYFD-UHFFFAOYSA-N
MW556.45 g/mol
LogP6.04
Rot. Bonds6

About 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane

1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane (PubChem CID 167456953) has the molecular formula C24H32BrF2N5O3 and a molecular weight of 556.45 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane
PubChem CID167456953
Molecular FormulaC24H32BrF2N5O3
Molecular Weight556.45 g/mol
Exact Mass555.17
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane
SMILESCC.CC(=O)N1CCC(N(C(=O)Nc2ncc(Br)cc2OC(F)F)c2ncccc2C(C)C)CC1
InChIInChI=1S/C22H26BrF2N5O3.C2H6/c1-13(2)17-5-4-8-26-20(17)30(16-6-9-29(10-7-16)14(3)31)22(32)28-19-18(33-21(24)25)11-15(23)12-27-19;1-2/h4-5,8,11-13,16,21H,6-7,9-10H2,1-3H3,(H,27,28,32);1-2H3
InChIKeyCCTOIHKDQRUYFD-UHFFFAOYSA-N
XLogP6.04
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate
CID 167456887
1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea
CID 167456656
N-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 146265780
1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea
CID 167457117
cyclopropanecarbonyl 3-[[3-(difluoromethoxy)-5-methyl-2-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 175090892
1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
CID 167456857
3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane
CID 167456973
1-(1-acetylazetidin-3-yl)-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
CID 167457101
3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea
CID 171569522
1-(1-acetylpiperidin-4-yl)-3-(6-isocyano-2-methoxy-3-pyridinyl)-1-(2-propan-2-ylphenyl)urea
CID 176611237
4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 146265852
N-[2-(difluoromethoxy)phenyl]-2-(4-hydroxypiperidin-1-yl)propanamide
CID 51243860

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane (CID 167456953) is 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane is CC.CC(=O)N1CCC(N(C(=O)Nc2ncc(Br)cc2OC(F)F)c2ncccc2C(C)C)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane?
The InChIKey is CCTOIHKDQRUYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrF2N5O3.C2H6/c1-13(2)17-5-4-8-26-20(17)30(16-6-9-29(10-7-16)14(3)31)22(32)28-19-18(33-21(24)25)11-15(23)12-27-19;1-2/h4-5,8,11-13,16,21H,6-7,9-10H2,1-3H3,(H,27,28,32);1-2H3.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane?
1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane has a molecular weight of 556.45 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane is sourced from PubChem (CID 167456953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).