(2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

C22H28ClN5O — CID 98887072

IUPAC(2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1CCCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)C1)[C@H]1CCCN1
InChIInChI=1S/C22H28ClN5O/c23-19-7-5-18(6-8-19)21-25-12-17(13-26-21)15-28-10-2-3-16(14-28)11-27-22(29)20-4-1-9-24-20/h5-8,12-13,16,20,24H,1-4,9-11,14-15H2,(H,27,29)/t16-,20-/m1/s1
InChIKeyRPDGSOZTXCSYJL-OXQOHEQNSA-N
MW413.95 g/mol
LogP2.88
Rot. Bonds6

About (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

(2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 98887072) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID98887072
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name(2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1CCCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)C1)[C@H]1CCCN1
InChIInChI=1S/C22H28ClN5O/c23-19-7-5-18(6-8-19)21-25-12-17(13-26-21)15-28-10-2-3-16(14-28)11-27-22(29)20-4-1-9-24-20/h5-8,12-13,16,20,24H,1-4,9-11,14-15H2,(H,27,29)/t16-,20-/m1/s1
InChIKeyRPDGSOZTXCSYJL-OXQOHEQNSA-N
XLogP2.88
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 98887072) is (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is O=C(NC[C@H]1CCCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)C1)[C@H]1CCCN1.
What is the InChIKey of (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RPDGSOZTXCSYJL-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H28ClN5O/c23-19-7-5-18(6-8-19)21-25-12-17(13-26-21)15-28-10-2-3-16(14-28)11-27-22(29)20-4-1-9-24-20/h5-8,12-13,16,20,24H,1-4,9-11,14-15H2,(H,27,29)/t16-,20-/m1/s1.
What are the key properties of (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
(2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(3R)-1-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 98887072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).