N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

C23H28FN5O3 — CID 172590674

IUPACN-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncc(F)c(-c3cccc(C(=O)N4CC[C@H](O)C4)c3)n2)CC1
InChIInChI=1S/C23H28FN5O3/c1-14(30)26-17-5-7-18(8-6-17)27-23-25-12-20(24)21(28-23)15-3-2-4-16(11-15)22(32)29-10-9-19(31)13-29/h2-4,11-12,17-19,31H,5-10,13H2,1H3,(H,26,30)(H,25,27,28)/t17?,18?,19-/m0/s1
InChIKeyBVXPGZGFIPXHBW-ACBHZAAOSA-N
MW441.51 g/mol
LogP2.35
Rot. Bonds5

About N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 172590674) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID172590674
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC NameN-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncc(F)c(-c3cccc(C(=O)N4CC[C@H](O)C4)c3)n2)CC1
InChIInChI=1S/C23H28FN5O3/c1-14(30)26-17-5-7-18(8-6-17)27-23-25-12-20(24)21(28-23)15-3-2-4-16(11-15)22(32)29-10-9-19(31)13-29/h2-4,11-12,17-19,31H,5-10,13H2,1H3,(H,26,30)(H,25,27,28)/t17?,18?,19-/m0/s1
InChIKeyBVXPGZGFIPXHBW-ACBHZAAOSA-N
XLogP2.35
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
Pyrimidylpyrrole, 9d
CID 44481769
6-(4-fluorophenyl)-7-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10430909
N-(cyanomethyl)-3-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25062765
1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162654687
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162656501
5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
CID 170148298
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 58072608
US10844044, Example 123
CID 146455728
US10844044, Example 255
CID 146457697
6-(4-fluorophenyl)-2-hydroxy-7-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 44393058

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 172590674) is N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2ncc(F)c(-c3cccc(C(=O)N4CC[C@H](O)C4)c3)n2)CC1.
What is the InChIKey of N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is BVXPGZGFIPXHBW-ACBHZAAOSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-14(30)26-17-5-7-18(8-6-17)27-23-25-12-20(24)21(28-23)15-3-2-4-16(11-15)22(32)29-10-9-19(31)13-29/h2-4,11-12,17-19,31H,5-10,13H2,1H3,(H,26,30)(H,25,27,28)/t17?,18?,19-/m0/s1.
What are the key properties of N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 172590674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).