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

C21H25ClF3N3O2 — CID 167427160

IUPAC1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C#Cc2cnc(Cl)cc2NCC2CCC(CO)CC2)C1)C(F)(F)F
InChIInChI=1S/C21H25ClF3N3O2/c22-19-9-18(26-10-14-1-3-16(13-29)4-2-14)17(11-27-19)6-5-15-7-8-28(12-15)20(30)21(23,24)25/h9,11,14-16,29H,1-4,7-8,10,12-13H2,(H,26,27)
InChIKeyTUSBOTAFTSAVGL-UHFFFAOYSA-N
MW443.90 g/mol
LogP3.71
Rot. Bonds4

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

1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 167427160) has the molecular formula C21H25ClF3N3O2 and a molecular weight of 443.90 g/mol. Its IUPAC name is 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID167427160
Molecular FormulaC21H25ClF3N3O2
Molecular Weight443.90 g/mol
Exact Mass443.16
IUPAC Name1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(C#Cc2cnc(Cl)cc2NCC2CCC(CO)CC2)C1)C(F)(F)F
InChIInChI=1S/C21H25ClF3N3O2/c22-19-9-18(26-10-14-1-3-16(13-29)4-2-14)17(11-27-19)6-5-15-7-8-28(12-15)20(30)21(23,24)25/h9,11,14-16,29H,1-4,7-8,10,12-13H2,(H,26,27)
InChIKeyTUSBOTAFTSAVGL-UHFFFAOYSA-N
XLogP3.71
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 53.71
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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Related Compounds

[4-[[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
CID 167426087
[4-[[2-Chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426629
1-[3-[2-[6-Chloro-4-[(4-hydroxycyclohexyl)methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426655
4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426720
[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426734
N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 167426766
1-[3-[2-[6-Chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426952
4-[[2-Chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167427282
[4-[[[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
CID 167427307
1-[3-[2-[6-Chloro-4-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167427309
1-[3-[2-[6-Chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167427354
1-[3-[2-[6-Chloro-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167485670

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 167427160) is 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-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]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(C#Cc2cnc(Cl)cc2NCC2CCC(CO)CC2)C1)C(F)(F)F.
What is the InChIKey of 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is TUSBOTAFTSAVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O2/c22-19-9-18(26-10-14-1-3-16(13-29)4-2-14)17(11-27-19)6-5-15-7-8-28(12-15)20(30)21(23,24)25/h9,11,14-16,29H,1-4,7-8,10,12-13H2,(H,26,27).
What are the key properties of 1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[2-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 443.90 g/mol, XLogP of 3.71, 4 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]methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167427160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).