1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C23H26Cl2FN5O2 — CID 59448318

IUPAC1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](CNc3ncc(F)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C23H26Cl2FN5O2/c1-14(32)30-6-4-15(5-7-30)22(33)31-12-17(9-27-23-28-10-18(26)11-29-23)19(13-31)16-2-3-20(24)21(25)8-16/h2-3,8,10-11,15,17,19H,4-7,9,12-13H2,1H3,(H,27,28,29)/t17-,19+/m0/s1
InChIKeyYARABHUIMQFRHD-PKOBYXMFSA-N
MW494.40 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 59448318) has the molecular formula C23H26Cl2FN5O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID59448318
Molecular FormulaC23H26Cl2FN5O2
Molecular Weight494.40 g/mol
Exact Mass493.14
IUPAC Name1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@H](CNc3ncc(F)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C23H26Cl2FN5O2/c1-14(32)30-6-4-15(5-7-30)22(33)31-12-17(9-27-23-28-10-18(26)11-29-23)19(13-31)16-2-3-20(24)21(25)8-16/h2-3,8,10-11,15,17,19H,4-7,9,12-13H2,1H3,(H,27,28,29)/t17-,19+/m0/s1
InChIKeyYARABHUIMQFRHD-PKOBYXMFSA-N
XLogP3.84
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 59448318) is 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2C[C@H](CNc3ncc(F)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is YARABHUIMQFRHD-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H26Cl2FN5O2/c1-14(32)30-6-4-15(5-7-30)22(33)31-12-17(9-27-23-28-10-18(26)11-29-23)19(13-31)16-2-3-20(24)21(25)8-16/h2-3,8,10-11,15,17,19H,4-7,9,12-13H2,1H3,(H,27,28,29)/t17-,19+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 494.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59448318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).