(2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C24H29FN4O3 — CID 155881009

IUPAC(2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C24H29FN4O3/c25-21-6-2-1-5-18(21)12-23(31)28-10-7-19(8-11-28)29-16-20(30)13-22(29)24(32)27-15-17-4-3-9-26-14-17/h1-6,9,14,19-20,22,30H,7-8,10-13,15-16H2,(H,27,32)/t20-,22+/m1/s1
InChIKeyRPVCQQOHVVSJNB-IRLDBZIGSA-N
MW440.52 g/mol
LogP1.51
Rot. Bonds6

About (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 155881009) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID155881009
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name(2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C24H29FN4O3/c25-21-6-2-1-5-18(21)12-23(31)28-10-7-19(8-11-28)29-16-20(30)13-22(29)24(32)27-15-17-4-3-9-26-14-17/h1-6,9,14,19-20,22,30H,7-8,10-13,15-16H2,(H,27,32)/t20-,22+/m1/s1
InChIKeyRPVCQQOHVVSJNB-IRLDBZIGSA-N
XLogP1.51
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155880932
(2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155881066
(2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155881432
(2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155881208
(2S,4R)-4-hydroxy-1-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 110197414
1-[2-(2-methoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46600585
(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 110197258
(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 155881522
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925976
N-[(2-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70762061
(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56906230
(3R)-1-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95215208

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 155881009) is (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)Cc2ccccc2F)CC1.
What is the InChIKey of (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is RPVCQQOHVVSJNB-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H29FN4O3/c25-21-6-2-1-5-18(21)12-23(31)28-10-7-19(8-11-28)29-16-20(30)13-22(29)24(32)27-15-17-4-3-9-26-14-17/h1-6,9,14,19-20,22,30H,7-8,10-13,15-16H2,(H,27,32)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155881009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).