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

C22H29N5O3 — CID 110197421

IUPAC(2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1cccc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C22H29N5O3/c1-25-9-3-5-19(25)22(30)26-10-6-17(7-11-26)27-15-18(28)12-20(27)21(29)24-14-16-4-2-8-23-13-16/h2-5,8-9,13,17-18,20,28H,6-7,10-12,14-15H2,1H3,(H,24,29)/t18-,20+/m1/s1
InChIKeyZELFRSONRSZAMM-QUCCMNQESA-N
MW411.51 g/mol
LogP0.78
Rot. Bonds5

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

(2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 110197421) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID110197421
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1cccc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C22H29N5O3/c1-25-9-3-5-19(25)22(30)26-10-6-17(7-11-26)27-15-18(28)12-20(27)21(29)24-14-16-4-2-8-23-13-16/h2-5,8-9,13,17-18,20,28H,6-7,10-12,14-15H2,1H3,(H,24,29)/t18-,20+/m1/s1
InChIKeyZELFRSONRSZAMM-QUCCMNQESA-N
XLogP0.78
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 110197421) is (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cn1cccc1C(=O)N1CCC(N2C[C@H](O)C[C@H]2C(=O)NCc2cccnc2)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZELFRSONRSZAMM-QUCCMNQESA-N. The full InChI is InChI=1S/C22H29N5O3/c1-25-9-3-5-19(25)22(30)26-10-6-17(7-11-26)27-15-18(28)12-20(27)21(29)24-14-16-4-2-8-23-13-16/h2-5,8-9,13,17-18,20,28H,6-7,10-12,14-15H2,1H3,(H,24,29)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).