2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide

C16H13BrF2N4O4 — CID 24852594

IUPAC2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
SMILESN#Cc1cnc(Nc2c(C(=O)NOC[C@H](O)CO)ccc(F)c2F)c(Br)c1
InChIInChI=1S/C16H13BrF2N4O4/c17-11-3-8(4-20)5-21-15(11)22-14-10(1-2-12(18)13(14)19)16(26)23-27-7-9(25)6-24/h1-3,5,9,24-25H,6-7H2,(H,21,22)(H,23,26)/t9-/m1/s1
InChIKeyWZKWRMMDQLQAKP-SECBINFHSA-N
MW443.20 g/mol
LogP1.75
Rot. Bonds7

About 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide

2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide (PubChem CID 24852594) has the molecular formula C16H13BrF2N4O4 and a molecular weight of 443.20 g/mol. Its IUPAC name is 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide.

Molecular Properties

Compound Name2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
PubChem CID24852594
Molecular FormulaC16H13BrF2N4O4
Molecular Weight443.20 g/mol
Exact Mass442.01
IUPAC Name2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
SMILESN#Cc1cnc(Nc2c(C(=O)NOC[C@H](O)CO)ccc(F)c2F)c(Br)c1
InChIInChI=1S/C16H13BrF2N4O4/c17-11-3-8(4-20)5-21-15(11)22-14-10(1-2-12(18)13(14)19)16(26)23-27-7-9(25)6-24/h1-3,5,9,24-25H,6-7H2,(H,21,22)(H,23,26)/t9-/m1/s1
InChIKeyWZKWRMMDQLQAKP-SECBINFHSA-N
XLogP1.75
TPSA127.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.20
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
CID 89277184
CID 89277184
N-(cyclopropylmethoxy)-2-[(3,5-dichloro-2-pyridinyl)amino]-3,4-difluorobenzamide
CID 24852482
5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
CID 89277195
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
CID 22286452
N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
CID 123631940
6-chloro-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)pyridazine-4-carboxamide
CID 59424202
N-(cyclopropylmethoxy)-3,4-difluoro-2-[(5-fluoro-3-pyridinyl)amino]benzamide
CID 89278624
5-amino-6-(2-bromo-6-fluoroanilino)pyridine-3-carbonitrile
CID 107596632
7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 59596529

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide?
The IUPAC name of 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide (CID 24852594) is 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide.
What is the SMILES notation for 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide?
The canonical SMILES for 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide is N#Cc1cnc(Nc2c(C(=O)NOC[C@H](O)CO)ccc(F)c2F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide?
The InChIKey is WZKWRMMDQLQAKP-SECBINFHSA-N. The full InChI is InChI=1S/C16H13BrF2N4O4/c17-11-3-8(4-20)5-21-15(11)22-14-10(1-2-12(18)13(14)19)16(26)23-27-7-9(25)6-24/h1-3,5,9,24-25H,6-7H2,(H,21,22)(H,23,26)/t9-/m1/s1.
What are the key properties of 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide?
2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide has a molecular weight of 443.20 g/mol, XLogP of 1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-cyano-2-pyridinyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide is sourced from PubChem (CID 24852594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).