1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C20H23ClF3N3O2 — CID 167427354

IUPAC1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C#Cc2cnc(Cl)cc2NC2CCC(CO)CC2)C1)C(F)(F)F
InChIInChI=1S/C20H23ClF3N3O2/c21-18-9-17(26-16-5-2-14(12-28)3-6-16)15(10-25-18)4-1-13-7-8-27(11-13)19(29)20(22,23)24/h9-10,13-14,16,28H,2-3,5-8,11-12H2,(H,25,26)
InChIKeyIGIOKWUUTIIWBY-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.46
Rot. Bonds3

About 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 167427354) has the molecular formula C20H23ClF3N3O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID167427354
Molecular FormulaC20H23ClF3N3O2
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC Name1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C#Cc2cnc(Cl)cc2NC2CCC(CO)CC2)C1)C(F)(F)F
InChIInChI=1S/C20H23ClF3N3O2/c21-18-9-17(26-16-5-2-14(12-28)3-6-16)15(10-25-18)4-1-13-7-8-27(11-13)19(29)20(22,23)24/h9-10,13-14,16,28H,2-3,5-8,11-12H2,(H,25,26)
InChIKeyIGIOKWUUTIIWBY-UHFFFAOYSA-N
XLogP3.46
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 167427354) is 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(C#Cc2cnc(Cl)cc2NC2CCC(CO)CC2)C1)C(F)(F)F.
What is the InChIKey of 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is IGIOKWUUTIIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O2/c21-18-9-17(26-16-5-2-14(12-28)3-6-16)15(10-25-18)4-1-13-7-8-27(11-13)19(29)20(22,23)24/h9-10,13-14,16,28H,2-3,5-8,11-12H2,(H,25,26).
What are the key properties of 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 429.87 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167427354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).