3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one

C23H25ClFN5O2 — CID 177004215

IUPAC3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one
SMILESNC=C1C(=O)N(c2cc(N[C@H](CO)C3CC3)ncc2Cl)CC/C1=N\Cc1ccccc1F
InChIInChI=1S/C23H25ClFN5O2/c24-17-12-28-22(29-20(13-31)14-5-6-14)9-21(17)30-8-7-19(16(10-26)23(30)32)27-11-15-3-1-2-4-18(15)25/h1-4,9-10,12,14,20,31H,5-8,11,13,26H2,(H,28,29)/b16-10?,27-19+/t20-/m1/s1
InChIKeyIHUUTPMESZCYIH-GVMXHNJMSA-N
MW457.94 g/mol
LogP3.28
Rot. Bonds7

About 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one

3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one (PubChem CID 177004215) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one.

Molecular Properties

Compound Name3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one
PubChem CID177004215
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one
SMILESNC=C1C(=O)N(c2cc(N[C@H](CO)C3CC3)ncc2Cl)CC/C1=N\Cc1ccccc1F
InChIInChI=1S/C23H25ClFN5O2/c24-17-12-28-22(29-20(13-31)14-5-6-14)9-21(17)30-8-7-19(16(10-26)23(30)32)27-11-15-3-1-2-4-18(15)25/h1-4,9-10,12,14,20,31H,5-8,11,13,26H2,(H,28,29)/b16-10?,27-19+/t20-/m1/s1
InChIKeyIHUUTPMESZCYIH-GVMXHNJMSA-N
XLogP3.28
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-chloro-2-[[(1R)-2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177004135
(2S)-2-[[5-chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]-2-cyclopropylacetic acid
CID 177004084
2-[[5-chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]propanamide
CID 177003989
5-[5-chloro-2-[[2-hydroxy-1-(3-methyltriazol-4-yl)ethyl]amino]-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177003842
4-[(2S)-2-[(5-chloro-2-pyridinyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylic acid
CID 174991980
3-cyclopropyl-3-[(2-fluorophenyl)methylamino]propan-1-ol
CID 111457458
5-[5-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177003867
2-(2-fluoroanilino)-2-(thiolan-3-yl)ethanol
CID 107133387
5-chloro-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
CID 155981420
6-amino-5-chloro-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 55043681
(2S)-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-2-cyclopropylethanol
CID 90422444
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534821

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one?
The IUPAC name of 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one (CID 177004215) is 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one.
What is the SMILES notation for 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one?
The canonical SMILES for 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one is NC=C1C(=O)N(c2cc(N[C@H](CO)C3CC3)ncc2Cl)CC/C1=N\Cc1ccccc1F.
What is the InChIKey of 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one?
The InChIKey is IHUUTPMESZCYIH-GVMXHNJMSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c24-17-12-28-22(29-20(13-31)14-5-6-14)9-21(17)30-8-7-19(16(10-26)23(30)32)27-11-15-3-1-2-4-18(15)25/h1-4,9-10,12,14,20,31H,5-8,11,13,26H2,(H,28,29)/b16-10?,27-19+/t20-/m1/s1.
What are the key properties of 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one?
3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one has a molecular weight of 457.94 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylidene)-1-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-4-[(2-fluorophenyl)methylimino]piperidin-2-one is sourced from PubChem (CID 177004215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).