3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide

C25H21ClF2N4O2 — CID 160985903

IUPAC3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILESO=C(N[C@H](Cc1ncccn1)[C@@H](O)CF)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C25H21ClF2N4O2/c26-19-4-1-3-18(24(19)21-11-16(14-31-21)15-5-7-17(28)8-6-15)25(34)32-20(22(33)13-27)12-23-29-9-2-10-30-23/h1-11,20,22,33H,12-14H2,(H,32,34)/t20-,22+/m1/s1
InChIKeyTTYXZVLYDCHOCH-IRLDBZIGSA-N
MW482.92 g/mol
LogP3.83
Rot. Bonds8

About 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide

3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (PubChem CID 160985903) has the molecular formula C25H21ClF2N4O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
PubChem CID160985903
Molecular FormulaC25H21ClF2N4O2
Molecular Weight482.92 g/mol
Exact Mass482.13
IUPAC Name3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILESO=C(N[C@H](Cc1ncccn1)[C@@H](O)CF)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C25H21ClF2N4O2/c26-19-4-1-3-18(24(19)21-11-16(14-31-21)15-5-7-17(28)8-6-15)25(34)32-20(22(33)13-27)12-23-29-9-2-10-30-23/h1-11,20,22,33H,12-14H2,(H,32,34)/t20-,22+/m1/s1
InChIKeyTTYXZVLYDCHOCH-IRLDBZIGSA-N
XLogP3.83
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
CID 147176505
2-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
CID 157148531
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2S)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
CID 147084764
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 158112909
3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
CID 146894807
3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide
CID 135138574
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(5R)-2-oxo-1,3-oxazolidin-5-yl]-2-pyridin-2-ylethyl]benzamide
CID 147440638
3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(1R)-1-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]benzamide
CID 157397200
3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138545
N-[(2R)-1-(6-azido-2-pyridinyl)-3-hydroxypropan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
CID 147289735
3-fluoro-2-[4-fluoro-3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(triazol-2-yl)butan-2-yl]benzamide;3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-1-(3-fluoro-2-pyridinyl)-4-hydroxy-3-methoxybutan-2-yl]benzamide;3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-pyridin-2-ylbutan-2-yl]benzamide;3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R,3S)-3-hydroxy-4-methoxy-1-(triazol-2-yl)butan-2-yl]benzamide
CID 158767743
3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 145217801

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (CID 160985903) is 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is O=C(N[C@H](Cc1ncccn1)[C@@H](O)CF)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1.
What is the InChIKey of 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The InChIKey is TTYXZVLYDCHOCH-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2/c26-19-4-1-3-18(24(19)21-11-16(14-31-21)15-5-7-17(28)8-6-15)25(34)32-20(22(33)13-27)12-23-29-9-2-10-30-23/h1-11,20,22,33H,12-14H2,(H,32,34)/t20-,22+/m1/s1.
What are the key properties of 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide has a molecular weight of 482.92 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R,3R)-4-fluoro-3-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is sourced from PubChem (CID 160985903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).