(Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride

C34H37F2N5O3 — CID 177016004

IUPAC(Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\NC1CC1)c1ccc(CN2CC[C@](O)(c3ccc4ncc([C@@H]5CCC(=O)NC5=O)cc4c3F)C(C)(C)C2)cc1
InChIInChI=1S/C34H37F2N5O3/c1-33(2)19-41(18-20-3-5-21(6-4-20)26(31(36)37)17-38-23-7-8-23)14-13-34(33,44)27-10-11-28-25(30(27)35)15-22(16-39-28)24-9-12-29(42)40-32(24)43/h3-6,10-11,15-17,23-24,37-38,44H,7-9,12-14,18-19H2,1-2H3,(H,40,42,43)/b26-17-,37-31-/t24-,34-/m0/s1
InChIKeyRQFGNQKWBKMBNB-XXZXHVSMSA-N
MW601.70 g/mol
LogP5.05
Rot. Bonds8

About (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride

(Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride (PubChem CID 177016004) has the molecular formula C34H37F2N5O3 and a molecular weight of 601.70 g/mol. Its IUPAC name is (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride.

Molecular Properties

Compound Name(Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride
PubChem CID177016004
Molecular FormulaC34H37F2N5O3
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name(Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\NC1CC1)c1ccc(CN2CC[C@](O)(c3ccc4ncc([C@@H]5CCC(=O)NC5=O)cc4c3F)C(C)(C)C2)cc1
InChIInChI=1S/C34H37F2N5O3/c1-33(2)19-41(18-20-3-5-21(6-4-20)26(31(36)37)17-38-23-7-8-23)14-13-34(33,44)27-10-11-28-25(30(27)35)15-22(16-39-28)24-9-12-29(42)40-32(24)43/h3-6,10-11,15-17,23-24,37-38,44H,7-9,12-14,18-19H2,1-2H3,(H,40,42,43)/b26-17-,37-31-/t24-,34-/m0/s1
InChIKeyRQFGNQKWBKMBNB-XXZXHVSMSA-N
XLogP5.05
TPSA118.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride with MolForge

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Related Compounds

2-[4-[[(4S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]-2-ethylbutanenitrile
CID 177016633
3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017432
1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile
CID 177016358
3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-[[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017486
5-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 177016739
3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016255
(3S)-3-[6-[(4R)-1-[[4-(3-cyclopropyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016122
3-[6-[(4S)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017369
3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016984
3-[6-[(4R)-1-[[3-(difluoromethyl)-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177015939
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 177016082
3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017010

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride?
The IUPAC name of (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride (CID 177016004) is (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride.
What is the SMILES notation for (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride?
The canonical SMILES for (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride is [H]/N=C(F)/C(=C\NC1CC1)c1ccc(CN2CC[C@](O)(c3ccc4ncc([C@@H]5CCC(=O)NC5=O)cc4c3F)C(C)(C)C2)cc1.
What is the InChIKey of (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride?
The InChIKey is RQFGNQKWBKMBNB-XXZXHVSMSA-N. The full InChI is InChI=1S/C34H37F2N5O3/c1-33(2)19-41(18-20-3-5-21(6-4-20)26(31(36)37)17-38-23-7-8-23)14-13-34(33,44)27-10-11-28-25(30(27)35)15-22(16-39-28)24-9-12-29(42)40-32(24)43/h3-6,10-11,15-17,23-24,37-38,44H,7-9,12-14,18-19H2,1-2H3,(H,40,42,43)/b26-17-,37-31-/t24-,34-/m0/s1.
What are the key properties of (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride?
(Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride has a molecular weight of 601.70 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride is sourced from PubChem (CID 177016004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).