1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

C14H14ClFN4O2 — CID 142755118

IUPAC1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1
InChIInChI=1S/C14H14ClFN4O2/c1-2-11(21)20-6-4-9(16)10(7-20)22-13-8-3-5-17-12(8)18-14(15)19-13/h2-3,5,9-10H,1,4,6-7H2,(H,17,18,19)/t9-,10+/m0/s1
InChIKeyXHATWPDRXSNZKF-VHSXEESVSA-N
MW324.74 g/mol
LogP2.12
Rot. Bonds3

About 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 142755118) has the molecular formula C14H14ClFN4O2 and a molecular weight of 324.74 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
PubChem CID142755118
Molecular FormulaC14H14ClFN4O2
Molecular Weight324.74 g/mol
Exact Mass324.08
IUPAC Name1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1
InChIInChI=1S/C14H14ClFN4O2/c1-2-11(21)20-6-4-9(16)10(7-20)22-13-8-3-5-17-12(8)18-14(15)19-13/h2-3,5,9-10H,1,4,6-7H2,(H,17,18,19)/t9-,10+/m0/s1
InChIKeyXHATWPDRXSNZKF-VHSXEESVSA-N
XLogP2.12
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11339167, Example 15
CID 142615167
US11339167, Example 17
CID 142615175
US11339167, Example 21
CID 142615181
US11339167, Example 7
CID 142615183
US11339167, Example 16
CID 142615184
US11339167, Example 18
CID 142615192
US11339167, Example 36
CID 142615196
US11339167, Example 3
CID 142615199
US11339167, Example 30
CID 142615202
Plodicitinib
CID 142755106
US11339167, Example 1
CID 142755108
US11339167, Example 6
CID 142755112

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 142755118) is 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1.
What is the InChIKey of 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The InChIKey is XHATWPDRXSNZKF-VHSXEESVSA-N. The full InChI is InChI=1S/C14H14ClFN4O2/c1-2-11(21)20-6-4-9(16)10(7-20)22-13-8-3-5-17-12(8)18-14(15)19-13/h2-3,5,9-10H,1,4,6-7H2,(H,17,18,19)/t9-,10+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 324.74 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142755118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).