5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide

C18H24ClN5O2 — CID 159472120

IUPAC5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide
SMILESCCO[C@H]1CN(c2ncccn2)CC[C@H]1NC(=O)C1=NC(Cl)=C(CC)C1
InChIInChI=1S/C18H24ClN5O2/c1-3-12-10-14(22-16(12)19)17(25)23-13-6-9-24(11-15(13)26-4-2)18-20-7-5-8-21-18/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,23,25)/t13-,15+/m1/s1
InChIKeyLVXZFTURNBUSOI-HIFRSBDPSA-N
MW377.88 g/mol
LogP2.28
Rot. Bonds6

About 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide

5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide (PubChem CID 159472120) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide
PubChem CID159472120
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide
SMILESCCO[C@H]1CN(c2ncccn2)CC[C@H]1NC(=O)C1=NC(Cl)=C(CC)C1
InChIInChI=1S/C18H24ClN5O2/c1-3-12-10-14(22-16(12)19)17(25)23-13-6-9-24(11-15(13)26-4-2)18-20-7-5-8-21-18/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,23,25)/t13-,15+/m1/s1
InChIKeyLVXZFTURNBUSOI-HIFRSBDPSA-N
XLogP2.28
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide (CID 159472120) is 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide is CCO[C@H]1CN(c2ncccn2)CC[C@H]1NC(=O)C1=NC(Cl)=C(CC)C1.
What is the InChIKey of 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide?
The InChIKey is LVXZFTURNBUSOI-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-3-12-10-14(22-16(12)19)17(25)23-13-6-9-24(11-15(13)26-4-2)18-20-7-5-8-21-18/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,23,25)/t13-,15+/m1/s1.
What are the key properties of 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide?
5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide has a molecular weight of 377.88 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4R)-3-ethoxy-1-pyrimidin-2-ylpiperidin-4-yl]-4-ethyl-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 159472120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).