(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide

C24H25F2N5O5 — CID 139548806

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C24H25F2N5O5/c1-28-21(32)20-16(9-13-6-7-29-19(27)10-13)22(33)31(20)23(34)30-8-2-3-15(12-30)14-4-5-17-18(11-14)36-24(25,26)35-17/h4-7,10-11,15-16,20H,2-3,8-9,12H2,1H3,(H2,27,29)(H,28,32)/t15?,16-,20+/m1/s1
InChIKeyHONGVEKQNVOCIP-ZHXBYJNYSA-N
MW501.49 g/mol
LogP2.10
Rot. Bonds4

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide (PubChem CID 139548806) has the molecular formula C24H25F2N5O5 and a molecular weight of 501.49 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
PubChem CID139548806
Molecular FormulaC24H25F2N5O5
Molecular Weight501.49 g/mol
Exact Mass501.18
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C24H25F2N5O5/c1-28-21(32)20-16(9-13-6-7-29-19(27)10-13)22(33)31(20)23(34)30-8-2-3-15(12-30)14-4-5-17-18(11-14)36-24(25,26)35-17/h4-7,10-11,15-16,20H,2-3,8-9,12H2,1H3,(H2,27,29)(H,28,32)/t15?,16-,20+/m1/s1
InChIKeyHONGVEKQNVOCIP-ZHXBYJNYSA-N
XLogP2.10
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide with MolForge

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-5-{1-[4-(pyridin-2-ylamino)-butyryl]-piperidin-4-yl}-pentanoic acid
CID 10027594
2-(1,3-benzodioxol-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 25221514
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N'-pyridin-2-yl-N-m-tolyl-succinamide
CID 645066
Pentanedioic acid benzo[1,3]dioxol-5-ylmethyl-cyclohexylcarbamoylmethyl-amide pyridin-2-ylamide
CID 648807
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(2,3-dimethyl-phenyl)-N'-pyridin-2-yl-succinamide
CID 653329
N-Benzo[1,3]dioxol-5-ylmethyl-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 654703
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N-(3,5-dimethyl-phenyl)-N'-pyridin-2-yl-succinamide
CID 655338
US9815796, Example 571
CID 139268494
US9815796, Example 585
CID 139268508
US9815796, Example 586
CID 139268509
US9815796, Example 587
CID 139268510
US9815796, Example 588
CID 139268511

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide (CID 139548806) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc3c(c2)OC(F)(F)O3)C1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The InChIKey is HONGVEKQNVOCIP-ZHXBYJNYSA-N. The full InChI is InChI=1S/C24H25F2N5O5/c1-28-21(32)20-16(9-13-6-7-29-19(27)10-13)22(33)31(20)23(34)30-8-2-3-15(12-30)14-4-5-17-18(11-14)36-24(25,26)35-17/h4-7,10-11,15-16,20H,2-3,8-9,12H2,1H3,(H2,27,29)(H,28,32)/t15?,16-,20+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 139548806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).