(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one

C26H35ClFN5O — CID 89299446

IUPAC(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one
SMILESC=C/N=C(/C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@H](CNCC2CC2)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C26H35ClFN5O/c1-3-31-25(24-17(2)4-9-23(24)29)32-10-12-33(13-11-32)26(34)20(16-30-15-18-5-6-18)19-7-8-21(27)22(28)14-19/h3,7-8,14,17-18,20,30H,1,4-6,9-13,15-16,29H2,2H3/b31-25-/t17-,20-/m1/s1
InChIKeyQGKSLALHXMJZMM-GUDLNYHASA-N
MW488.05 g/mol
LogP3.89
Rot. Bonds8

About (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one

(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one (PubChem CID 89299446) has the molecular formula C26H35ClFN5O and a molecular weight of 488.05 g/mol. Its IUPAC name is (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one
PubChem CID89299446
Molecular FormulaC26H35ClFN5O
Molecular Weight488.05 g/mol
Exact Mass487.25
IUPAC Name(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one
SMILESC=C/N=C(/C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@H](CNCC2CC2)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C26H35ClFN5O/c1-3-31-25(24-17(2)4-9-23(24)29)32-10-12-33(13-11-32)26(34)20(16-30-15-18-5-6-18)19-7-8-21(27)22(28)14-19/h3,7-8,14,17-18,20,30H,1,4-6,9-13,15-16,29H2,2H3/b31-25-/t17-,20-/m1/s1
InChIKeyQGKSLALHXMJZMM-GUDLNYHASA-N
XLogP3.89
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67338616
3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 162564103
(2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 143607001
(2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70308943
(2S)-2-(4-bromo-3-fluorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58458389
2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 67339079
3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 66618013
(2S)-N-(cyclopropylmethyl)-2-(3-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentan-1-amine
CID 121380474
(2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
CID 143607181
(2S)-2-(4-chlorophenyl)-3-(cyclopropylmethylamino)propanamide
CID 67518777
3-amino-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 66618190
(2S)-3-amino-2-(4-chloro-3-fluorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67381447

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one?
The IUPAC name of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one (CID 89299446) is (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one.
What is the SMILES notation for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one?
The canonical SMILES for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one is C=C/N=C(/C1=C(N)CC[C@H]1C)N1CCN(C(=O)[C@H](CNCC2CC2)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one?
The InChIKey is QGKSLALHXMJZMM-GUDLNYHASA-N. The full InChI is InChI=1S/C26H35ClFN5O/c1-3-31-25(24-17(2)4-9-23(24)29)32-10-12-33(13-11-32)26(34)20(16-30-15-18-5-6-18)19-7-8-21(27)22(28)14-19/h3,7-8,14,17-18,20,30H,1,4-6,9-13,15-16,29H2,2H3/b31-25-/t17-,20-/m1/s1.
What are the key properties of (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one?
(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one has a molecular weight of 488.05 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one is sourced from PubChem (CID 89299446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).