2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde

C24H21ClFN3O2 — CID 166004297

IUPAC2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde
SMILESO=CCc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Nc2ccc(F)cn2)C1
InChIInChI=1S/C24H21ClFN3O2/c25-21-4-2-1-3-20(21)24(31)17-5-7-22(16(13-17)10-12-30)29-11-9-19(15-29)28-23-8-6-18(26)14-27-23/h1-8,12-14,19H,9-11,15H2,(H,27,28)/t19-/m0/s1
InChIKeyKAHXKFVIIMJSGD-IBGZPJMESA-N
MW437.90 g/mol
LogP4.54
Rot. Bonds7

About 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde

2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde (PubChem CID 166004297) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde
PubChem CID166004297
Molecular FormulaC24H21ClFN3O2
Molecular Weight437.90 g/mol
Exact Mass437.13
IUPAC Name2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde
SMILESO=CCc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Nc2ccc(F)cn2)C1
InChIInChI=1S/C24H21ClFN3O2/c25-21-4-2-1-3-20(21)24(31)17-5-7-22(16(13-17)10-12-30)29-11-9-19(15-29)28-23-8-6-18(26)14-27-23/h1-8,12-14,19H,9-11,15H2,(H,27,28)/t19-/m0/s1
InChIKeyKAHXKFVIIMJSGD-IBGZPJMESA-N
XLogP4.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone
CID 166683283
[4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone
CID 156814469
CID 167669175
CID 167669175
6-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-N-propylpyridine-3-carboxamide
CID 133411794
6-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-N-propylpyridine-3-carboxamide
CID 133438886
N-cyclopropyl-5-fluoropyridin-2-amine
CID 61313330
2-[4-[(5-fluoro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 61311404
N-(1-ethylpiperidin-3-yl)-5-fluoropyridin-2-amine
CID 61313341
5-chloro-6-[[1-(2-fluorophenyl)piperidin-3-yl]amino]pyridine-3-carboxamide
CID 133411832
3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962447
(E)-3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962444
(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
CID 156815577

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde (CID 166004297) is 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde is O=CCc1cc(C(=O)c2ccccc2Cl)ccc1N1CC[C@H](Nc2ccc(F)cn2)C1.
What is the InChIKey of 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde?
The InChIKey is KAHXKFVIIMJSGD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c25-21-4-2-1-3-20(21)24(31)17-5-7-22(16(13-17)10-12-30)29-11-9-19(15-29)28-23-8-6-18(26)14-27-23/h1-8,12-14,19H,9-11,15H2,(H,27,28)/t19-/m0/s1.
What are the key properties of 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde?
2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde has a molecular weight of 437.90 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde is sourced from PubChem (CID 166004297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).