[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol

C17H18ClFN4O — CID 167426575

IUPAC[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol
SMILESOCC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)C1
InChIInChI=1S/C17H18ClFN4O/c18-17-7-16(22-5-3-14(10-22)12-24)15(9-20-17)2-1-13-8-21-23(11-13)6-4-19/h7-9,11,14,24H,3-6,10,12H2
InChIKeyBUHMCMJIUHVONX-UHFFFAOYSA-N
MW348.81 g/mol
LogP2.12
Rot. Bonds4

About [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol

[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol (PubChem CID 167426575) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol
PubChem CID167426575
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Name[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol
SMILESOCC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)C1
InChIInChI=1S/C17H18ClFN4O/c18-17-7-16(22-5-3-14(10-22)12-24)15(9-20-17)2-1-13-8-21-23(11-13)6-4-19/h7-9,11,14,24H,3-6,10,12H2
InChIKeyBUHMCMJIUHVONX-UHFFFAOYSA-N
XLogP2.12
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(3S,4R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol
CID 110202785
1-[(3-Chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol
CID 123262062
[3-(3-Chlorohepta-2,4-dien-4-yl)-1-(2-fluoro-5-methyl-4-pyridinyl)pyrazol-4-yl]methanol
CID 123401643
4-[[2-Chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426557
2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-(1-methylpyrazol-4-yl)pyridine
CID 167426568
N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine
CID 167426571
[1-[2-Chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]methanol
CID 167426577
1-[1-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 167426589
[8-[2-Chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 167426602
1-[1-[2-Chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol
CID 167426608
[4-[[2-Chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426636
1-[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]-N,N-dimethylmethanamine
CID 167426659

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol (CID 167426575) is [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol is OCC1CCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)C1.
What is the InChIKey of [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol?
The InChIKey is BUHMCMJIUHVONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c18-17-7-16(22-5-3-14(10-22)12-24)15(9-20-17)2-1-13-8-21-23(11-13)6-4-19/h7-9,11,14,24H,3-6,10,12H2.
What are the key properties of [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol?
[1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol has a molecular weight of 348.81 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 167426575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).