2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde

C10H10ClF2N3O — CID 165402864

IUPAC2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde
SMILESO=CCc1cnc(Cl)nc1N1C[C@H](F)[C@@H](F)C1
InChIInChI=1S/C10H10ClF2N3O/c11-10-14-3-6(1-2-17)9(15-10)16-4-7(12)8(13)5-16/h2-3,7-8H,1,4-5H2/t7-,8-/m0/s1
InChIKeyUWTOJGRMGVFVFF-YUMQZZPRSA-N
MW261.66 g/mol
LogP1.37
Rot. Bonds3

About 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde

2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde (PubChem CID 165402864) has the molecular formula C10H10ClF2N3O and a molecular weight of 261.66 g/mol. Its IUPAC name is 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde
PubChem CID165402864
Molecular FormulaC10H10ClF2N3O
Molecular Weight261.66 g/mol
Exact Mass261.05
IUPAC Name2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde
SMILESO=CCc1cnc(Cl)nc1N1C[C@H](F)[C@@H](F)C1
InChIInChI=1S/C10H10ClF2N3O/c11-10-14-3-6(1-2-17)9(15-10)16-4-7(12)8(13)5-16/h2-3,7-8H,1,4-5H2/t7-,8-/m0/s1
InChIKeyUWTOJGRMGVFVFF-YUMQZZPRSA-N
XLogP1.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S)-4-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylmorpholine
CID 26368895
2-chloro-5-[[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]methyl]-4-propan-2-ylpyrimidine
CID 177012181
1-[1-(2-chloro-5-ethylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-ol
CID 123375262
1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
CID 169118770
2-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]acetaldehyde
CID 146279885
2-chloro-5-fluoro-4-piperazin-1-ylpyrimidine
CID 53393355
6-chloro-1-(3,4-difluoropyrrolidin-1-yl)-4-propan-2-yl-2,7-naphthyridine
CID 167277006
6-(2-chloro-5-fluoropyrimidin-4-yl)-6-azaspiro[3.4]octan-8-one
CID 172608383
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509113
1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 71644389
6-chloro-1-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-propan-2-yl-2,7-naphthyridine
CID 166546989
1-(2-chloro-5-methylpyrimidin-4-yl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81474455

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde (CID 165402864) is 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde is O=CCc1cnc(Cl)nc1N1C[C@H](F)[C@@H](F)C1.
What is the InChIKey of 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde?
The InChIKey is UWTOJGRMGVFVFF-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H10ClF2N3O/c11-10-14-3-6(1-2-17)9(15-10)16-4-7(12)8(13)5-16/h2-3,7-8H,1,4-5H2/t7-,8-/m0/s1.
What are the key properties of 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde?
2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde has a molecular weight of 261.66 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 165402864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).