2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid

C19H26FN5O3 — CID 141127947

IUPAC2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC[C@H](F)C3)C2)CC1
InChIInChI=1S/C19H26FN5O3/c20-13-3-5-25(12-13)18(26)16-10-14(11-22-16)23-6-8-24(9-7-23)17-15(19(27)28)2-1-4-21-17/h1-2,4,13-14,16,22H,3,5-12H2,(H,27,28)/t13-,14-,16-/m0/s1
InChIKeyPIGQZPQZXUKBON-DZKIICNBSA-N
MW391.45 g/mol
LogP0.20
Rot. Bonds4

About 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 141127947) has the molecular formula C19H26FN5O3 and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID141127947
Molecular FormulaC19H26FN5O3
Molecular Weight391.45 g/mol
Exact Mass391.20
IUPAC Name2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC[C@H](F)C3)C2)CC1
InChIInChI=1S/C19H26FN5O3/c20-13-3-5-25(12-13)18(26)16-10-14(11-22-16)23-6-8-24(9-7-23)17-15(19(27)28)2-1-4-21-17/h1-2,4,13-14,16,22H,3,5-12H2,(H,27,28)/t13-,14-,16-/m0/s1
InChIKeyPIGQZPQZXUKBON-DZKIICNBSA-N
XLogP0.20
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Abt-279
CID 16049769
6-[(Propan-2-yl)amino]pyridine-3-carboxylic acid
CID 28400003
6-(Cyclopropylamino)pyridine-3-carboxylic acid
CID 28400038
6-[4-({2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 16090856
2-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
CID 44417393
6-(Cyclopentylamino)nicotinic acid
CID 1447952
6-(Prop-2-enylamino)pyridine-3-carboxylic acid
CID 28399894
Nicotinic acid, 2-(cyclohexylamino)-
CID 215537
6-(Pentan-3-ylamino)nicotinic acid
CID 28400056
6-(Pentylamino)pyridine-3-carboxylic acid
CID 28400406
6-(Butan-2-ylamino)pyridine-3-carboxylic acid
CID 43187332
6-(Cyclobutylamino)nicotinic acid
CID 44434380

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 141127947) is 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CC[C@H](F)C3)C2)CC1.
What is the InChIKey of 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is PIGQZPQZXUKBON-DZKIICNBSA-N. The full InChI is InChI=1S/C19H26FN5O3/c20-13-3-5-25(12-13)18(26)16-10-14(11-22-16)23-6-8-24(9-7-23)17-15(19(27)28)2-1-4-21-17/h1-2,4,13-14,16,22H,3,5-12H2,(H,27,28)/t13-,14-,16-/m0/s1.
What are the key properties of 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141127947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).