N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide

C20H23FIN5O — CID 89285405

IUPACN-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide
SMILESCCc1cnc(N2CC[C@@H](N(C(=O)c3ccc(I)nc3)C3CC3)[C@@H](F)C2)nc1
InChIInChI=1S/C20H23FIN5O/c1-2-13-9-24-20(25-10-13)26-8-7-17(16(21)12-26)27(15-4-5-15)19(28)14-3-6-18(22)23-11-14/h3,6,9-11,15-17H,2,4-5,7-8,12H2,1H3/t16-,17+/m0/s1
InChIKeyBYBYKDUJZIQWGM-DLBZAZTESA-N
MW495.34 g/mol
LogP3.26
Rot. Bonds5

About N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide

N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide (PubChem CID 89285405) has the molecular formula C20H23FIN5O and a molecular weight of 495.34 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide
PubChem CID89285405
Molecular FormulaC20H23FIN5O
Molecular Weight495.34 g/mol
Exact Mass495.09
IUPAC NameN-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide
SMILESCCc1cnc(N2CC[C@@H](N(C(=O)c3ccc(I)nc3)C3CC3)[C@@H](F)C2)nc1
InChIInChI=1S/C20H23FIN5O/c1-2-13-9-24-20(25-10-13)26-8-7-17(16(21)12-26)27(15-4-5-15)19(28)14-3-6-18(22)23-11-14/h3,6,9-11,15-17H,2,4-5,7-8,12H2,1H3/t16-,17+/m0/s1
InChIKeyBYBYKDUJZIQWGM-DLBZAZTESA-N
XLogP3.26
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide (CID 89285405) is N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide is CCc1cnc(N2CC[C@@H](N(C(=O)c3ccc(I)nc3)C3CC3)[C@@H](F)C2)nc1.
What is the InChIKey of N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide?
The InChIKey is BYBYKDUJZIQWGM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H23FIN5O/c1-2-13-9-24-20(25-10-13)26-8-7-17(16(21)12-26)27(15-4-5-15)19(28)14-3-6-18(22)23-11-14/h3,6,9-11,15-17H,2,4-5,7-8,12H2,1H3/t16-,17+/m0/s1.
What are the key properties of N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide?
N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide has a molecular weight of 495.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-6-iodopyridine-3-carboxamide is sourced from PubChem (CID 89285405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).