N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide

C23H28FN3OS — CID 118355878

IUPACN-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(N)c1
InChIInChI=1S/C23H28FN3OS/c1-22(2,3)29(28)27-23(12-11-16-7-8-16,18-6-4-5-17(13-18)15-25)19-9-10-20(24)21(26)14-19/h4-6,9-10,13-14,16,27H,7-8,11-12,26H2,1-3H3/t23-,29?/m1/s1
InChIKeyXQPVOYYGZSBPAN-WIZGVZBGSA-N
MW413.56 g/mol
LogP4.77
Rot. Bonds7

About N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide (PubChem CID 118355878) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
PubChem CID118355878
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC NameN-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(N)c1
InChIInChI=1S/C23H28FN3OS/c1-22(2,3)29(28)27-23(12-11-16-7-8-16,18-6-4-5-17(13-18)15-25)19-9-10-20(24)21(26)14-19/h4-6,9-10,13-14,16,27H,7-8,11-12,26H2,1-3H3/t23-,29?/m1/s1
InChIKeyXQPVOYYGZSBPAN-WIZGVZBGSA-N
XLogP4.77
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
CID 126665925
(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 166835409
[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate
CID 170692413
(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 146383520
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride
CID 158216064
N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
CID 118356042
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-naphthalen-1-ylpyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 161476871
[3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 118355906
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide;1-isocyanato-4-methylbenzene;hydrochloride
CID 161146044
magnesium;benzene;tert-butyl (2R,4S)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate;(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carboxylic acid;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;bromide;hydrochloride
CID 159144219
4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile
CID 144917202
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol
CID 145286687

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide (CID 118355878) is N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(N)c1.
What is the InChIKey of N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XQPVOYYGZSBPAN-WIZGVZBGSA-N. The full InChI is InChI=1S/C23H28FN3OS/c1-22(2,3)29(28)27-23(12-11-16-7-8-16,18-6-4-5-17(13-18)15-25)19-9-10-20(24)21(26)14-19/h4-6,9-10,13-14,16,27H,7-8,11-12,26H2,1-3H3/t23-,29?/m1/s1.
What are the key properties of N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 413.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118355878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).