1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea

C20H24BrN5O2 — CID 117073371

IUPAC1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea
SMILESN[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(NC(=O)Nc2ccncc2)CC1
InChIInChI=1S/C20H24BrN5O2/c21-15-3-1-14(2-4-15)13-18(22)19(27)26-11-7-17(8-12-26)25-20(28)24-16-5-9-23-10-6-16/h1-6,9-10,17-18H,7-8,11-13,22H2,(H2,23,24,25,28)/t18-/m0/s1
InChIKeyMUZOGVIDWADOAB-SFHVURJKSA-N
MW446.35 g/mol
LogP2.53
Rot. Bonds5

About 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea

1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea (PubChem CID 117073371) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea
PubChem CID117073371
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea
SMILESN[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(NC(=O)Nc2ccncc2)CC1
InChIInChI=1S/C20H24BrN5O2/c21-15-3-1-14(2-4-15)13-18(22)19(27)26-11-7-17(8-12-26)25-20(28)24-16-5-9-23-10-6-16/h1-6,9-10,17-18H,7-8,11-13,22H2,(H2,23,24,25,28)/t18-/m0/s1
InChIKeyMUZOGVIDWADOAB-SFHVURJKSA-N
XLogP2.53
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 119310461
1-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734475
N-[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119278106
N-[1-(2-amino-3-phenylpropanoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119275880
N-[1-(4-bromophenyl)propan-2-yl]-4-(cyclopropylcarbamoylamino)benzamide
CID 55849036
(2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 117073430
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073391
(2R)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073393
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
1-(4-chlorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049584
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 117073497

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea (CID 117073371) is 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea is N[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(NC(=O)Nc2ccncc2)CC1.
What is the InChIKey of 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea?
The InChIKey is MUZOGVIDWADOAB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24BrN5O2/c21-15-3-1-14(2-4-15)13-18(22)19(27)26-11-7-17(8-12-26)25-20(28)24-16-5-9-23-10-6-16/h1-6,9-10,17-18H,7-8,11-13,22H2,(H2,23,24,25,28)/t18-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea?
1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea has a molecular weight of 446.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-amino-3-(4-bromophenyl)propanoyl]piperidin-4-yl]-3-pyridin-4-ylurea is sourced from PubChem (CID 117073371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).