6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide

C23H26ClFN4O2 — CID 118242224

IUPAC6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H26ClFN4O2/c1-14-12-29(13-18(14)16-2-4-19(24)20(25)10-16)23(31)15-6-8-28(9-7-15)21-5-3-17(11-27-21)22(26)30/h2-5,10-11,14-15,18H,6-9,12-13H2,1H3,(H2,26,30)/t14-,18-/m1/s1
InChIKeyJRFYLSSWDLHYQX-RDTXWAMCSA-N
MW444.94 g/mol
LogP3.45
Rot. Bonds4

About 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide

6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 118242224) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID118242224
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H26ClFN4O2/c1-14-12-29(13-18(14)16-2-4-19(24)20(25)10-16)23(31)15-6-8-28(9-7-15)21-5-3-17(11-27-21)22(26)30/h2-5,10-11,14-15,18H,6-9,12-13H2,1H3,(H2,26,30)/t14-,18-/m1/s1
InChIKeyJRFYLSSWDLHYQX-RDTXWAMCSA-N
XLogP3.45
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244731
(4-fluorophenyl) N-[1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 75988709
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185504
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123720500
[(3S,4R)-1-[1-(5-acetyl-2-pyridinyl)piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185271
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989273
[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123614814
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744
methyl 1-(5-carbamoyl-2-pyridinyl)pyrrolidine-3-carboxylate
CID 78984051
[(3S,4R)-1-[1-[5-(tert-butylcarbamoyl)-2-pyridinyl]piperidine-4-carbonyl]-4-(4-chlorophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 90185592
1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
CID 163719789
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
CID 24657763

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide (CID 118242224) is 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(C(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is JRFYLSSWDLHYQX-RDTXWAMCSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-14-12-29(13-18(14)16-2-4-19(24)20(25)10-16)23(31)15-6-8-28(9-7-15)21-5-3-17(11-27-21)22(26)30/h2-5,10-11,14-15,18H,6-9,12-13H2,1H3,(H2,26,30)/t14-,18-/m1/s1.
What are the key properties of 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide?
6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3R,4S)-3-(4-chloro-3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118242224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).