2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid

C19H26N6O3 — CID 70258046

IUPAC2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
SMILESCC1(NCC(=O)N2C(C#N)CC[C@H]2N)CCN(c2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C19H26N6O3/c1-19(23-12-17(26)25-14(11-20)2-3-15(25)21)5-8-24(9-6-19)16-10-13(18(27)28)4-7-22-16/h4,7,10,14-15,23H,2-3,5-6,8-9,12,21H2,1H3,(H,27,28)/t14?,15-/m0/s1
InChIKeyUYMYZCQHNXAGJR-LOACHALJSA-N
MW386.46 g/mol
LogP0.53
Rot. Bonds5

About 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid

2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 70258046) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
PubChem CID70258046
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
SMILESCC1(NCC(=O)N2C(C#N)CC[C@H]2N)CCN(c2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C19H26N6O3/c1-19(23-12-17(26)25-14(11-20)2-3-15(25)21)5-8-24(9-6-19)16-10-13(18(27)28)4-7-22-16/h4,7,10,14-15,23H,2-3,5-6,8-9,12,21H2,1H3,(H,27,28)/t14?,15-/m0/s1
InChIKeyUYMYZCQHNXAGJR-LOACHALJSA-N
XLogP0.53
TPSA135.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid (CID 70258046) is 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid is CC1(NCC(=O)N2C(C#N)CC[C@H]2N)CCN(c2cc(C(=O)O)ccn2)CC1.
What is the InChIKey of 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is UYMYZCQHNXAGJR-LOACHALJSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-19(23-12-17(26)25-14(11-20)2-3-15(25)21)5-8-24(9-6-19)16-10-13(18(27)28)4-7-22-16/h4,7,10,14-15,23H,2-3,5-6,8-9,12,21H2,1H3,(H,27,28)/t14?,15-/m0/s1.
What are the key properties of 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid?
2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 386.46 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(2S)-2-amino-5-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70258046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).