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

C19H21ClF3N3O2 — CID 167485670

IUPAC1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C#Cc2cnc(Cl)cc2NC2CCC(O)CC2)C1)C(F)(F)F
InChIInChI=1S/C19H21ClF3N3O2/c20-17-9-16(25-14-3-5-15(27)6-4-14)13(10-24-17)2-1-12-7-8-26(11-12)18(28)19(21,22)23/h9-10,12,14-15,27H,3-8,11H2,(H,24,25)
InChIKeyXQVLUHOHQWPTQW-UHFFFAOYSA-N
MW415.84 g/mol
LogP3.21
Rot. Bonds2

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

1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 167485670) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID167485670
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C#Cc2cnc(Cl)cc2NC2CCC(O)CC2)C1)C(F)(F)F
InChIInChI=1S/C19H21ClF3N3O2/c20-17-9-16(25-14-3-5-15(27)6-4-14)13(10-24-17)2-1-12-7-8-26(11-12)18(28)19(21,22)23/h9-10,12,14-15,27H,3-8,11H2,(H,24,25)
InChIKeyXQVLUHOHQWPTQW-UHFFFAOYSA-N
XLogP3.21
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 53.21
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-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 167485670) is 1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(C#Cc2cnc(Cl)cc2NC2CCC(O)CC2)C1)C(F)(F)F.
What is the InChIKey of 1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is XQVLUHOHQWPTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2/c20-17-9-16(25-14-3-5-15(27)6-4-14)13(10-24-17)2-1-12-7-8-26(11-12)18(28)19(21,22)23/h9-10,12,14-15,27H,3-8,11H2,(H,24,25).
What are the key properties of 1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[2-[6-chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 415.84 g/mol, XLogP of 3.21, 2 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-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167485670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).