methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate

C22H28ClN5O4 — CID 11476732

IUPACmethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CCN(C(C)C)CC2)cn1CC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H28ClN5O4/c1-14(2)27-8-6-17(7-9-27)25-21(30)15-10-18(22(31)32-3)28(12-15)13-20(29)26-19-5-4-16(23)11-24-19/h4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,25,30)(H,24,26,29)
InChIKeyWDZSXNGQBPGTPA-UHFFFAOYSA-N
MW461.95 g/mol
LogP2.56
Rot. Bonds7

About methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate

methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate (PubChem CID 11476732) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate
PubChem CID11476732
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Namemethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CCN(C(C)C)CC2)cn1CC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H28ClN5O4/c1-14(2)27-8-6-17(7-9-27)25-21(30)15-10-18(22(31)32-3)28(12-15)13-20(29)26-19-5-4-16(23)11-24-19/h4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,25,30)(H,24,26,29)
InChIKeyWDZSXNGQBPGTPA-UHFFFAOYSA-N
XLogP2.56
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate (CID 11476732) is methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)NC2CCN(C(C)C)CC2)cn1CC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate?
The InChIKey is WDZSXNGQBPGTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-14(2)27-8-6-17(7-9-27)25-21(30)15-10-18(22(31)32-3)28(12-15)13-20(29)26-19-5-4-16(23)11-24-19/h4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,25,30)(H,24,26,29).
What are the key properties of methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate?
methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate has a molecular weight of 461.95 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 11476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).